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Brian Shoichet, PhD

Title(s)Professor, Pharmaceutical Chemistry
SchoolSchool of Pharmacy
Address1700 4th St
San Francisco CA 94158
Phone415-514-4261
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    Collapse Biography 
    Collapse Education and Training
    University of California, San FranciscoPh.D.1991 Graduate Division (Pharmaceutical Chemistry)
    Collapse Awards and Honors
    1993  - 1996Damon Runyon-Walter Winchell Cancer Research Fellow
    PhRMA Foundation1997  - 1999Career Development Award
    National Science Foundation1998  - 2003CAREER Award
    Northwestern University2001Dean’s Award for Teaching Excellence
    University of Ottawa2004Astra Lectureship
    2006  - 2007Novartis Chemistry Lecturer (Cambridge, Basel, Vienna, Horsham, Tsukuba, Emeryville)
    2008Swiss Universities 3e Cycle en Chimie (Lausanne, Bern, Friborg, Geneva)
    Yale University2009Abbott Lectureship
    2011Society for Biomolecular Sciences Accomplishment Award
    University of Michigan2011Topliss Lectureship

    Collapse Overview 
    Collapse Overview
    The Shoichet lab seeks to discover chemical reagents that can illuminate biological problems. A longstanding effort to do so is by exploiting protein structures to predict new reagents and therapeutic leads (structure-based ligand discovery). Two ongoing projects are 1. Developing new computational methods for ligand discovery and 2. Applying these to G-Protein Coupled Receptors (GPCRs), which are the single largest family of signaling receptors in human cells.

    Allied with this effort is an experimental research program that 3. Tests the new methods in well-controlled systems, determining x-ray crystal structures and measuring binding thermodynamics. The experimental program has led to unexpected discoveries, including the observation that many drugs and reagents can form colloidal aggregates in solution. This has led us to investigate 4. How the physical organic chemistry of drugs affects their behavior in vitro and in vivo, influencing drug delivery and formulation.

    A new effort turns the entire structural view on its head, 5. Developing computational methods to relate receptors by the similarity of their ligands, rather than by protein sequence or structure. This changes pharmacological relationships dramatically—targets that would normally be considered sequence neighbors are pushed far apart (because their ligands are dissimilar), whereas other targets that supposedly have nothing to do with one another become neighbors (because their ligands are very similar). Since the new relationships are articulated by ligands, they may be directly tested both on isolated receptors and, increasingly, against model whole organisms, such as zebra fish, C. elegans and mice. This project seeks to discover the integrated chemical circuits through which drugs and reagents affect whole organisms. "

    Collapse Research 
    Collapse Research Activities and Funding
    Illuminating the druggable GPCR-ome
    NIH/NIDDK U24DK116195Sep 15, 2017 - Aug 31, 2023
    Role: Co-Principal Investigator
    Development and Testing of New Computational Methods for Ligand Discovery and Mechanism
    NIH/NIGMS R35GM122481Jun 1, 2017 - May 31, 2022
    Role: Principal Investigator
    Molecular Details of Psychoactive Drug Actions
    NIH/NIMH R01MH112205Mar 6, 2017 - Dec 31, 2021
    Role: Co-Principal Investigator
    Scalable technologies for illuminating the druggable GPCR-ome
    NIH/NIMH U01MH104974Aug 1, 2014 - Jul 31, 2017
    Role: Co-Principal Investigator
    Promiscuous and Specific Inhibitors of Cruzain
    NIH/NIDA R03DA024891Sep 1, 2007 - Aug 31, 2008
    Role: Principal Investigator
    A Web-Based Automatic Virtual Screening System
    NIH/NIGMS R01GM071896Aug 1, 2004 - May 31, 2016
    Role: Principal Investigator
    Structure, Function and Inhibition of Beta-Lactamases
    NIH/NIGMS R01GM063815Aug 1, 2001 - Jul 31, 2010
    Role: Principal Investigator
    Design and Experimental Testing of New Docking Methods
    NIH/NIGMS R01GM059957Aug 1, 1999 - Nov 30, 2018
    Role: Principal Investigator
    Degenerative and Dementing Diseases of Aging
    NIH/NIA P01AG002132Apr 1, 1997 - Mar 31, 2020
    Role: Co-Investigator
    A Specific Mechanism for non-specific inhibition
    NIH/NIGMS R01GM071630Aug 1, 1992 - May 31, 2020
    Role: Principal Investigator
    Bio-Organic Biomedical Mass Spectrometry Resource
    NIH P41RR001614Mar 1, 1982 - May 31, 2015
    Role: Co-Investigator
    Resource for Biocomputing, Visualization, and Informatics
    NIH/NCRR P41RR001081Jun 1, 1976 - Sep 14, 2012
    Role: Co-Investigator

    Collapse ORNG Applications 
    Collapse Global Health

    Collapse Bibliographic 
    Collapse Publications
    Publications listed below are automatically derived from MEDLINE/PubMed and other sources, which might result in incorrect or missing publications. Researchers can login to make corrections and additions, or contact us for help. to make corrections and additions.
    Newest   |   Oldest   |   Most Cited   |   Most Discussed   |   Timeline   |   Field Summary   |   Plain Text
    Altmetrics Details PMC Citations indicate the number of times the publication was cited by articles in PubMed Central, and the Altmetric score represents citations in news articles and social media. (Note that publications are often cited in additional ways that are not shown here.) Fields are based on how the National Library of Medicine (NLM) classifies the publication's journal and might not represent the specific topic of the publication. Translation tags are based on the publication type and the MeSH terms NLM assigns to the publication. Some publications (especially newer ones and publications not in PubMed) might not yet be assigned Field or Translation tags.) Click a Field or Translation tag to filter the publications.
    1. Bacterial metabolism rescues the inhibition of intestinal drug absorption by food and drug additives. Proc Natl Acad Sci U S A. 2020 Jun 22. Zou L, Spanogiannopoulos P, Pieper LM, Chien HC, Cai W, Khuri N, Pottel J, Vora B, Ni Z, Tsakalozou E, Zhang W, Shoichet BK, Giacomini KM, Turnbaugh PJ. PMID: 32571913.
      View in: PubMed   Mentions:    Fields:    
    2. An allosteric modulator binds to a conformational hub in the ß2 adrenergic receptor. Nat Chem Biol. 2020 Jun 01. Liu X, Kaindl J, Korczynska M, Stößel A, Dengler D, Stanek M, Hübner H, Clark MJ, Mahoney J, Matt RA, Xu X, Hirata K, Shoichet BK, Sunahara RK, Kobilka BK, Gmeiner P. PMID: 32483378.
      View in: PubMed   Mentions:    Fields:    
    3. A SARS-CoV-2 protein interaction map reveals targets for drug repurposing. Nature. 2020 Apr 30. Gordon DE, Jang GM, Bouhaddou M, Xu J, Obernier K, White KM, O'Meara MJ, Rezelj VV, Guo JZ, Swaney DL, Tummino TA, Huettenhain R, Kaake RM, Richards AL, Tutuncuoglu B, Foussard H, Batra J, Haas K, Modak M, Kim M, Haas P, Polacco BJ, Braberg H, Fabius JM, Eckhardt M, Soucheray M, Bennett MJ, Cakir M, McGregor MJ, Li Q, Meyer B, Roesch F, Vallet T, Mac Kain A, Miorin L, Moreno E, Naing ZZC, Zhou Y, Peng S, Shi Y, Zhang Z, Shen W, Kirby IT, Melnyk JE, Chorba JS, Lou K, Dai SA, Barrio-Hernandez I, Memon D, Hernandez-Armenta C, Lyu J, Mathy CJP, Perica T, Pilla KB, Ganesan SJ, Saltzberg DJ, Rakesh R, Liu X, Rosenthal SB, Calviello L, Venkataramanan S, Liboy-Lugo J, Lin Y, Huang XP, Liu Y, Wankowicz SA, Bohn M, Safari M, Ugur FS, Koh C, Savar NS, Tran QD, Shengjuler D, Fletcher SJ, O'Neal MC, Cai Y, Chang JCJ, Broadhurst DJ, Klippsten S, Sharp PP, Wenzell NA, Kuzuoglu D, Wang HY, Trenker R, Young JM, Cavero DA, Hiatt J, Roth TL, Rathore U, Subramanian A, Noack J, Hubert M, Stroud RM, Frankel AD, Rosenberg OS, Verba KA, Agard DA, Ott M, Emerman M, Jura N, von Zastrow M, Verdin E, Ashworth A, Schwartz O, d'Enfert C, Mukherjee S, Jacobson M, Malik HS, Fujimori DG, Ideker T, Craik CS, Floor SN, Fraser JS, Gross JD, Sali A, Roth BL, Ruggero D, Taunton J, Kortemme T, Beltrao P, Vignuzzi M, García-Sastre A, Shokat KM, Shoichet BK, Krogan NJ. PMID: 32353859.
      View in: PubMed   Mentions: 27     Fields:    
    4. A SARS-CoV-2-Human Protein-Protein Interaction Map Reveals Drug Targets and Potential Drug-Repurposing. bioRxiv. 2020 Mar 22. Gordon DE, Jang GM, Bouhaddou M, Xu J, Obernier K, O'Meara MJ, Guo JZ, Swaney DL, Tummino TA, Hüttenhain R, Kaake RM, Richards AL, Tutuncuoglu B, Foussard H, Batra J, Haas K, Modak M, Kim M, Haas P, Polacco BJ, Braberg H, Fabius JM, Eckhardt M, Soucheray M, Bennett MJ, Cakir M, McGregor MJ, Li Q, Naing ZZC, Zhou Y, Peng S, Kirby IT, Melnyk JE, Chorba JS, Lou K, Dai SA, Shen W, Shi Y, Zhang Z, Barrio-Hernandez I, Memon D, Hernandez-Armenta C, Mathy CJP, Perica T, Pilla KB, Ganesan SJ, Saltzberg DJ, Ramachandran R, Liu X, Rosenthal SB, Calviello L, Venkataramanan S, Lin Y, Wankowicz SA, Bohn M, Trenker R, Young JM, Cavero D, Hiatt J, Roth T, Rathore U, Subramanian A, Noack J, Hubert M, Roesch F, Vallet T, Meyer B, White KM, Miorin L, Agard D, Emerman M, Ruggero D, García-Sastre A, Jura N, von Zastrow M, Taunton J, Schwartz O, Vignuzzi M, d'Enfert C, Mukherjee S, Jacobson M, Malik HS, Fujimori DG, Ideker T, Craik CS, Floor S, Fraser JS, Gross J, Sali A, Kortemme T, Beltrao P, Shokat K, Shoichet BK, Krogan NJ. PMID: 32511329.
      View in: PubMed   Mentions:
    5. Discovery of Lysine-Targeted eIF4E Inhibitors through Covalent Docking. J Am Chem Soc. 2020 Mar 18; 142(11):4960-4964. Wan X, Yang T, Cuesta A, Pang X, Balius TE, Irwin JJ, Shoichet BK, Taunton J. PMID: 32105459.
      View in: PubMed   Mentions:    Fields:    
    6. Interactions of Oral Molecular Excipients with Breast Cancer Resistance Protein, BCRP. Mol Pharm. 2020 Mar 02; 17(3):748-756. Zou L, Pottel J, Khuri N, Ngo HX, Ni Z, Tsakalozou E, Warren MS, Huang Y, Shoichet BK, Giacomini KM. PMID: 31990564.
      View in: PubMed   Mentions:    Fields:    
    7. Virtual discovery of melatonin receptor ligands to modulate circadian rhythms. Nature. 2020 03; 579(7800):609-614. Stein RM, Kang HJ, McCorvy JD, Glatfelter GC, Jones AJ, Che T, Slocum S, Huang XP, Savych O, Moroz YS, Stauch B, Johansson LC, Cherezov V, Kenakin T, Irwin JJ, Shoichet BK, Roth BL, Dubocovich ML. PMID: 32040955.
      View in: PubMed   Mentions: 1     Fields:    Translation:HumansAnimals
    8. GAIN domain-mediated cleavage is required for activation of G protein-coupled receptor 56 (GPR56) by its natural ligands and a small-molecule agonist. J Biol Chem. 2019 12 13; 294(50):19246-19254. Zhu B, Luo R, Jin P, Li T, Oak HC, Giera S, Monk KR, Lak P, Shoichet BK, Piao X. PMID: 31628191.
      View in: PubMed   Mentions:    Fields:    
    9. Protein Stability Effects in Aggregate-Based Enzyme Inhibition. J Med Chem. 2019 11 14; 62(21):9593-9599. Torosyan H, Shoichet BK. PMID: 31589047.
      View in: PubMed   Mentions:    Fields:    
    10. Triggered Release Enhances the Cytotoxicity of Stable Colloidal Drug Aggregates. ACS Chem Biol. 2019 07 19; 14(7):1507-1514. Donders EN, Ganesh AN, Torosyan H, Lak P, Shoichet BK, Shoichet MS. PMID: 31243955.
      View in: PubMed   Mentions:    Fields:    Translation:HumansCells
    11. Structural identification of a hotspot on CFTR for potentiation. Science. 2019 06 21; 364(6446):1184-1188. Liu F, Zhang Z, Levit A, Levring J, Touhara KK, Shoichet BK, Chen J. PMID: 31221859.
      View in: PubMed   Mentions: 3     Fields:    Translation:HumansCells
    12. Colloidal Drug Aggregate Stability in High Serum Conditions and Pharmacokinetic Consequence. ACS Chem Biol. 2019 04 19; 14(4):751-757. Ganesh AN, Aman A, Logie J, Barthel BL, Cogan P, Al-Awar R, Koch TH, Shoichet BK, Shoichet MS. PMID: 30840432.
      View in: PubMed   Mentions: 1     Fields:    Translation:HumansAnimalsCells
    13. Ultra-large library docking for discovering new chemotypes. Nature. 2019 02; 566(7743):224-229. Lyu J, Wang S, Balius TE, Singh I, Levit A, Moroz YS, O'Meara MJ, Che T, Algaa E, Tolmachova K, Tolmachev AA, Shoichet BK, Roth BL, Irwin JJ. PMID: 30728502.
      View in: PubMed   Mentions: 14     Fields:    Translation:Humans
    14. Far away from the lamppost. PLoS Biol. 2018 12; 16(12):e3000067. Oprea TI, Jan L, Johnson GL, Roth BL, Ma'ayan A, Schürer S, Shoichet BK, Sklar LA, McManus MT. PMID: 30532236.
      View in: PubMed   Mentions: 1     Fields:    
    15. Structure-guided development of selective M3 muscarinic acetylcholine receptor antagonists. Proc Natl Acad Sci U S A. 2018 11 20; 115(47):12046-12050. Liu H, Hofmann J, Fish I, Schaake B, Eitel K, Bartuschat A, Kaindl J, Rampp H, Banerjee A, Hübner H, Clark MJ, Vincent SG, Fisher JT, Heinrich MR, Hirata K, Liu X, Sunahara RK, Shoichet BK, Kobilka BK, Gmeiner P. PMID: 30404914.
      View in: PubMed   Mentions: 2     Fields:    Translation:HumansCells
    16. The Recognition of Unrelated Ligands by Identical Proteins. ACS Chem Biol. 2018 09 21; 13(9):2522-2533. Pottel J, Levit A, Korczynska M, Fischer M, Shoichet BK. PMID: 30095890.
      View in: PubMed   Mentions:    Fields:    Translation:HumansCells
    17. The Psychiatric Cell Map Initiative: A Convergent Systems Biological Approach to Illuminating Key Molecular Pathways in Neuropsychiatric Disorders. Cell. 2018 07 26; 174(3):505-520. Willsey AJ, Morris MT, Wang S, Willsey HR, Sun N, Teerikorpi N, Baum TB, Cagney G, Bender KJ, Desai TA, Srivastava D, Davis GW, Doudna J, Chang E, Sohal V, Lowenstein DH, Li H, Agard D, Keiser MJ, Shoichet B, von Zastrow M, Mucke L, Finkbeiner S, Gan L, Sestan N, Ward ME, Huttenhain R, Nowakowski TJ, Bellen HJ, Frank LM, Khokha MK, Lifton RP, Kampmann M, Ideker T, State MW, Krogan NJ. PMID: 30053424.
      View in: PubMed   Mentions: 4     Fields:    Translation:Humans
    18. Selectivity Challenges in Docking Screens for GPCR Targets and Antitargets. J Med Chem. 2018 Aug 09; 61(15):6830-6845. Weiss DR, Karpiak J, Huang XP, Sassano MF, Lyu J, Roth BL, Shoichet BK. PMID: 29990431.
      View in: PubMed   Mentions: 2     Fields:    Translation:Cells
    19. Colloidal aggregation: from screening nuisance to formulation nuance. Nano Today. 2018 Apr; 19:188-200. Ganesh AN, Donders EN, Shoichet BK, Shoichet MS. PMID: 30250495.
      View in: PubMed   Mentions:
    20. Structure-based discovery of selective positive allosteric modulators of antagonists for the M2 muscarinic acetylcholine receptor. Proc Natl Acad Sci U S A. 2018 03 06; 115(10):E2419-E2428. Korczynska M, Clark MJ, Valant C, Xu J, Moo EV, Albold S, Weiss DR, Torosyan H, Huang W, Kruse AC, Lyda BR, May LT, Baltos JA, Sexton PM, Kobilka BK, Christopoulos A, Shoichet BK, Sunahara RK. PMID: 29453275.
      View in: PubMed   Mentions: 2     Fields:    Translation:HumansAnimalsCells
    21. Prediction of enzymatic pathways by integrative pathway mapping. Elife. 2018 01 29; 7. Calhoun S, Korczynska M, Wichelecki DJ, San Francisco B, Zhao S, Rodionov DA, Vetting MW, Al-Obaidi NF, Lin H, O'Meara MJ, Scott DA, Morris JH, Russel D, Almo SC, Osterman AL, Gerlt JA, Jacobson MP, Shoichet BK, Sali A. PMID: 29377793.
      View in: PubMed   Mentions: 1     Fields:    Translation:Cells
    22. Structure of the D2 dopamine receptor bound to the atypical antipsychotic drug risperidone. Nature. 2018 03 08; 555(7695):269-273. Wang S, Che T, Levit A, Shoichet BK, Wacker D, Roth BL. PMID: 29466326.
      View in: PubMed   Mentions: 17     Fields:    Translation:HumansCells
    23. Structure-inspired design of ß-arrestin-biased ligands for aminergic GPCRs. Nat Chem Biol. 2018 02; 14(2):126-134. McCorvy JD, Butler KV, Kelly B, Rechsteiner K, Karpiak J, Betz RM, Kormos BL, Shoichet BK, Dror RO, Jin J, Roth BL. PMID: 29227473.
      View in: PubMed   Mentions: 12     Fields:    Translation:HumansCells
    24. Structure-Based Design and Discovery of New M2 Receptor Agonists. J Med Chem. 2017 11 22; 60(22):9239-9250. Fish I, Stößel A, Eitel K, Valant C, Albold S, Huebner H, Möller D, Clark MJ, Sunahara RK, Christopoulos A, Shoichet BK, Gmeiner P. PMID: 29094937.
      View in: PubMed   Mentions:    Fields:    Translation:HumansAnimalsCells
    25. D4 dopamine receptor high-resolution structures enable the discovery of selective agonists. Science. 2017 10 20; 358(6361):381-386. Wang S, Wacker D, Levit A, Che T, Betz RM, McCorvy JD, Venkatakrishnan AJ, Huang XP, Dror RO, Shoichet BK, Roth BL. PMID: 29051383.
      View in: PubMed   Mentions: 18     Fields:    Translation:HumansCells
    26. Discovery of new GPCR ligands to illuminate new biology. Nat Chem Biol. 2017 Nov; 13(11):1143-1151. Roth BL, Irwin JJ, Shoichet BK. PMID: 29045379.
      View in: PubMed   Mentions: 10     Fields:    Translation:HumansCells
    27. Reverse translation of adverse event reports paves the way for de-risking preclinical off-targets. Elife. 2017 08 08; 6. Maciejewski M, Lounkine E, Whitebread S, Farmer P, DuMouchel W, Shoichet BK, Urban L. PMID: 28786378.
      View in: PubMed   Mentions: 6     Fields:    Translation:Humans
    28. Testing inhomogeneous solvation theory in structure-based ligand discovery. Proc Natl Acad Sci U S A. 2017 08 15; 114(33):E6839-E6846. Balius TE, Fischer M, Stein RM, Adler TB, Nguyen CN, Cruz A, Gilson MK, Kurtzman T, Shoichet BK. PMID: 28760952.
      View in: PubMed   Mentions: 5     Fields:    Translation:Cells
    29. Leveraging Colloidal Aggregation for Drug-Rich Nanoparticle Formulations. Mol Pharm. 2017 06 05; 14(6):1852-1860. Ganesh AN, Logie J, McLaughlin CK, Barthel BL, Koch TH, Shoichet BK, Shoichet MS. PMID: 28502177.
      View in: PubMed   Mentions: 1     Fields:    
    30. A New Spin on Antibody-Drug Conjugates: Trastuzumab-Fulvestrant Colloidal Drug Aggregates Target HER2-Positive Cells. ACS Appl Mater Interfaces. 2017 Apr 12; 9(14):12195-12202. Ganesh AN, McLaughlin CK, Duan D, Shoichet BK, Shoichet MS. PMID: 28319364.
      View in: PubMed   Mentions: 3     Fields:    Translation:HumansCells
    31. In silico design of novel probes for the atypical opioid receptor MRGPRX2. Nat Chem Biol. 2017 05; 13(5):529-536. Lansu K, Karpiak J, Liu J, Huang XP, McCorvy JD, Kroeze WK, Che T, Nagase H, Carroll FI, Jin J, Shoichet BK, Roth BL. PMID: 28288109.
      View in: PubMed   Mentions: 19     Fields:    Translation:HumansCells
    32. Crystal Structure of an LSD-Bound Human Serotonin Receptor. Cell. 2017 01 26; 168(3):377-389.e12. Wacker D, Wang S, McCorvy JD, Betz RM, Venkatakrishnan AJ, Levit A, Lansu K, Schools ZL, Che T, Nichols DE, Shoichet BK, Dror RO, Roth BL. PMID: 28129538.
      View in: PubMed   Mentions: 41     Fields:    Translation:HumansCells
    33. Internal Structure and Preferential Protein Binding of Colloidal Aggregates. ACS Chem Biol. 2017 01 20; 12(1):282-290. Duan D, Torosyan H, Elnatan D, McLaughlin CK, Logie J, Shoichet MS, Agard DA, Shoichet BK. PMID: 27983786.
      View in: PubMed   Mentions: 2     Fields:    Translation:Cells
    34. Design, Synthesis, and Biological Evaluation of Novel Tetrahydroprotoberberine Derivatives (THPBs) as Selective a1A-Adrenoceptor Antagonists. J Med Chem. 2016 Oct 27; 59(20):9489-9502. Guo D, Li J, Lin H, Zhou Y, Chen Y, Zhao F, Sun H, Zhang D, Li H, Shoichet BK, Shan L, Zhang W, Xie X, Jiang H, Liu H. PMID: 27709945.
      View in: PubMed   Mentions: 1     Fields:    Translation:HumansAnimalsCells
    35. A Molecular Basis for Innovation in Drug Excipients. Clin Pharmacol Ther. 2017 03; 101(3):320-323. Irwin JJ, Pottel J, Zou L, Wen H, Zuk S, Zhang X, Sterling T, Shoichet BK, Lionberger R, Giacomini KM. PMID: 27557422.
      View in: PubMed   Mentions:    Fields:    Translation:Humans
    36. Hydrogen Bonding of 1,2-Azaborines in the Binding Cavity of T4 Lysozyme Mutants: Structures and Thermodynamics. J Am Chem Soc. 2016 09 21; 138(37):12021-4. Lee H, Fischer M, Shoichet BK, Liu SY. PMID: 27603116.
      View in: PubMed   Mentions: 6     Fields:    Translation:Cells
    37. Structure-based discovery of opioid analgesics with reduced side effects. Nature. 2016 09 08; 537(7619):185-190. Manglik A, Lin H, Aryal DK, McCorvy JD, Dengler D, Corder G, Levit A, Kling RC, Bernat V, Hübner H, Huang XP, Sassano MF, Giguère PM, Löber S, Scherrer G, Kobilka BK, Gmeiner P, Roth BL, Shoichet BK. PMID: 27533032.
      View in: PubMed   Mentions: 113     Fields:    Translation:HumansAnimalsCells
    38. Identification of Novel Smoothened Ligands Using Structure-Based Docking. PLoS One. 2016; 11(8):e0160365. Lacroix C, Fish I, Torosyan H, Parathaman P, Irwin JJ, Shoichet BK, Angers S. PMID: 27490099.
      View in: PubMed   Mentions: 3     Fields:    Translation:HumansAnimals
    39. Ligand Similarity Complements Sequence, Physical Interaction, and Co-Expression for Gene Function Prediction. PLoS One. 2016; 11(7):e0160098. O'Meara MJ, Ballouz S, Shoichet BK, Gillis J. PMID: 27467773.
      View in: PubMed   Mentions: 3     Fields:    
    40. Advances in Computational Medicinal Chemistry: A Reflection on the Evolution of the Field and Perspective Going Forward. J Med Chem. 2016 05 12; 59(9):4033-4. Shoichet BK, Walters WP, Jiang H, Bajorath J. PMID: 27054949.
      View in: PubMed   Mentions: 1     Fields:    Translation:HumansAnimals
    41. Docking Screens for Novel Ligands Conferring New Biology. J Med Chem. 2016 05 12; 59(9):4103-20. Irwin JJ, Shoichet BK. PMID: 26913380.
      View in: PubMed   Mentions: 31     Fields:    
    42. In Vitro and In Vivo Characterization of the Alkaloid Nuciferine. PLoS One. 2016; 11(3):e0150602. Farrell MS, McCorvy JD, Huang XP, Urban DJ, White KL, Giguere PM, Doak AK, Bernstein AI, Stout KA, Park SM, Rodriguiz RM, Gray BW, Hyatt WS, Norwood AP, Webster KA, Gannon BM, Miller GW, Porter JH, Shoichet BK, Fantegrossi WE, Wetsel WC, Roth BL. PMID: 26963248.
      View in: PubMed   Mentions: 5     Fields:    Translation:HumansAnimalsCells
    43. Stable Colloidal Drug Aggregates Catch and Release Active Enzymes. ACS Chem Biol. 2016 Apr 15; 11(4):992-1000. McLaughlin CK, Duan D, Ganesh AN, Torosyan H, Shoichet BK, Shoichet MS. PMID: 26741163.
      View in: PubMed   Mentions: 6     Fields:    
    44. Docking and Linking of Fragments To Discover Jumonji Histone Demethylase Inhibitors. J Med Chem. 2016 Feb 25; 59(4):1580-98. Korczynska M, Le DD, Younger N, Gregori-Puigjané E, Tumber A, Krojer T, Velupillai S, Gileadi C, Nowak RP, Iwasa E, Pollock SB, Ortiz Torres I, Oppermann U, Shoichet BK, Fujimori DG. PMID: 26699912.
      View in: PubMed   Mentions: 4     Fields:    Translation:Humans
    45. Allosteric ligands for the pharmacologically dark receptors GPR68 and GPR65. Nature. 2015 Nov 26; 527(7579):477-83. Huang XP, Karpiak J, Kroeze WK, Zhu H, Chen X, Moy SS, Saddoris KA, Nikolova VD, Farrell MS, Wang S, Mangano TJ, Deshpande DA, Jiang A, Penn RB, Jin J, Koller BH, Kenakin T, Shoichet BK, Roth BL. PMID: 26550826.
      View in: PubMed   Mentions: 55     Fields:    Translation:HumansAnimalsCells
    46. Corrigendum: The promise and peril of chemical probes. Nat Chem Biol. 2015 Nov; 11(11):887. Arrowsmith CH, Audia JE, Austin C, Baell J, Bennett J, Blagg J, Bountra C, Brennan PE, Brown PJ, Bunnage ME, Buser-Doepner C, Campbell RM, Carter AJ, Cohen P, Copeland RA, Cravatt B, Dahlin JL, Dhanak D, Edwards AM, Frederiksen M, Frye SV, Gray N, Grimshaw CE, Hepworth D, Howe T, Huber KV, Jin J, Knapp S, Kotz JD, Kruger RG, Lowe D, Mader MM, Marsden B, Mueller-Fahrnow A, Müller S, O'Hagan RC, Overington JP, Owen DR, Rosenberg SH, Ross R, Roth B, Schapira M, Schreiber SL, Shoichet B, Sundström M, Superti-Furga G, Taunton J, Toledo-Sherman L, Walpole C, Walters MA, Willson TM, Workman P, Young RN, Zuercher WJ. PMID: 26485080.
      View in: PubMed   Mentions: 2     Fields:    
    47. Small-Molecule Allosteric Modulators of the Protein Kinase PDK1 from Structure-Based Docking. J Med Chem. 2015 Oct 22; 58(20):8285-8291. Rettenmaier TJ, Fan H, Karpiak J, Doak A, Sali A, Shoichet BK, Wells JA. PMID: 26443011.
      View in: PubMed   Mentions: 3     Fields:    Translation:HumansCells
    48. The Recognition of Identical Ligands by Unrelated Proteins. ACS Chem Biol. 2015 Dec 18; 10(12):2772-84. Barelier S, Sterling T, O'Meara MJ, Shoichet BK. PMID: 26421501.
      View in: PubMed   Mentions: 13     Fields:    Translation:Cells
    49. Activity-Independent Discovery of Secondary Metabolites Using Chemical Elicitation and Cheminformatic Inference. ACS Chem Biol. 2015 Nov 20; 10(11):2616-23. Pimentel-Elardo SM, Sørensen D, Ho L, Ziko M, Bueler SA, Lu S, Tao J, Moser A, Lee R, Agard D, Fairn G, Rubinstein JL, Shoichet BK, Nodwell JR. PMID: 26352211.
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    50. Prediction and validation of enzyme and transporter off-targets for metformin. J Pharmacokinet Pharmacodyn. 2015 Oct; 42(5):463-75. Yee SW, Lin L, Merski M, Keiser MJ, Gupta A, Zhang Y, Chien HC, Shoichet BK, Giacomini KM. PMID: 26335661.
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    51. An Aggregation Advisor for Ligand Discovery. J Med Chem. 2015 Sep 10; 58(17):7076-87. Irwin JJ, Duan D, Torosyan H, Doak AK, Ziebart KT, Sterling T, Tumanian G, Shoichet BK. PMID: 26295373.
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    52. Virtual Screening for UDP-Galactopyranose Mutase Ligands Identifies a New Class of Antimycobacterial Agents. ACS Chem Biol. 2015 Oct 16; 10(10):2209-18. Kincaid VA, London N, Wangkanont K, Wesener DA, Marcus SA, Héroux A, Nedyalkova L, Talaat AM, Forest KT, Shoichet BK, Kiessling LL. PMID: 26214585.
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    53. The promise and peril of chemical probes. Nat Chem Biol. 2015 Aug; 11(8):536-41. Arrowsmith CH, Audia JE, Austin C, Baell J, Bennett J, Blagg J, Bountra C, Brennan PE, Brown PJ, Bunnage ME, Buser-Doepner C, Campbell RM, Carter AJ, Cohen P, Copeland RA, Cravatt B, Dahlin JL, Dhanak D, Edwards AM, Frederiksen M, Frye SV, Gray N, Grimshaw CE, Hepworth D, Howe T, Huber KV, Jin J, Knapp S, Kotz JD, Kruger RG, Lowe D, Mader MM, Marsden B, Mueller-Fahrnow A, Müller S, O'Hagan RC, Overington JP, Owen DR, Rosenberg SH, Roth B, Roth B, Ross R, Schapira M, Schreiber SL, Shoichet B, Sundström M, Superti-Furga G, Taunton J, Toledo-Sherman L, Walpole C, Walters MA, Willson TM, Workman P, Young RN, Zuercher WJ. PMID: 26196764.
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    54. One Crystal, Two Temperatures: Cryocooling Penalties Alter Ligand Binding to Transient Protein Sites. Chembiochem. 2015 Jul 27; 16(11):1560-4. Fischer M, Shoichet BK, Fraser JS. PMID: 26032594.
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    55. Homologous ligands accommodated by discrete conformations of a buried cavity. Proc Natl Acad Sci U S A. 2015 Apr 21; 112(16):5039-44. Merski M, Fischer M, Balius TE, Eidam O, Shoichet BK. PMID: 25847998.
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    56. Erratum: Covalent docking of large libraries for the discovery of chemical probes. Nat Chem Biol. 2015 Mar; 11(3):235. London N, Miller RM, Krishnan S, Uchida K, Irwin JJ, Eidam O, Gibold L, Cimermancic P, Bonnet R, Shoichet BK, Taunton J. PMID: 25689339.
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    57. Colloidal aggregation and the in vitro activity of traditional Chinese medicines. ACS Chem Biol. 2015 Apr 17; 10(4):978-88. Duan D, Doak AK, Nedyalkova L, Shoichet BK. PMID: 25606714.
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    58. Covalent docking predicts substrates for haloalkanoate dehalogenase superfamily phosphatases. Biochemistry. 2015 Jan 20; 54(2):528-37. London N, Farelli JD, Brown SD, Liu C, Huang H, Korczynska M, Al-Obaidi NF, Babbitt PC, Almo SC, Allen KN, Shoichet BK. PMID: 25513739.
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    60. Actin is required for IFT regulation in Chlamydomonas reinhardtii. Curr Biol. 2014 Sep 08; 24(17):2025-32. Avasthi P, Onishi M, Karpiak J, Yamamoto R, Mackinder L, Jonikas MC, Sale WS, Shoichet B, Pringle JR, Marshall WF. PMID: 25155506.
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    61. Functional annotation and structural characterization of a novel lactonase hydrolyzing D-xylono-1,4-lactone-5-phosphate and L-arabino-1,4-lactone-5-phosphate. Biochemistry. 2014 Jul 22; 53(28):4727-38. Korczynska M, Xiang DF, Zhang Z, Xu C, Narindoshvili T, Kamat SS, Williams HJ, Chang SS, Kolb P, Hillerich B, Sauder JM, Burley SK, Almo SC, Swaminathan S, Shoichet BK, Raushel FM. PMID: 24955762.
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    62. Targeting class A and C serine ß-lactamases with a broad-spectrum boronic acid derivative. J Med Chem. 2014 Jun 26; 57(12):5449-58. Tondi D, Venturelli A, Bonnet R, Pozzi C, Shoichet BK, Costi MP. PMID: 24882105.
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    63. Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery. Nat Chem. 2014 Jul; 6(7):575-83. Fischer M, Coleman RG, Fraser JS, Shoichet BK. PMID: 24950326.
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    64. Increasing chemical space coverage by combining empirical and computational fragment screens. ACS Chem Biol. 2014 Jul 18; 9(7):1528-35. Barelier S, Eidam O, Fish I, Hollander J, Figaroa F, Nachane R, Irwin JJ, Shoichet BK, Siegal G. PMID: 24807704.
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    65. Prediction of substrates for glutathione transferases by covalent docking. J Chem Inf Model. 2014 Jun 23; 54(6):1687-99. Dong GQ, Calhoun S, Fan H, Kalyanaraman C, Branch MC, Mashiyama ST, London N, Jacobson MP, Babbitt PC, Shoichet BK, Armstrong RN, Sali A. PMID: 24802635.
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    66. Substrate deconstruction and the nonadditivity of enzyme recognition. J Am Chem Soc. 2014 May 21; 136(20):7374-82. Barelier S, Cummings JA, Rauwerdink AM, Hitchcock DS, Farelli JD, Almo SC, Raushel FM, Allen KN, Shoichet BK. PMID: 24791931.
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    67. Large-scale identification and analysis of suppressive drug interactions. Chem Biol. 2014 Apr 24; 21(4):541-551. Cokol M, Weinstein ZB, Yilancioglu K, Tasan M, Doak A, Cansever D, Mutlu B, Li S, Rodriguez-Esteban R, Akhmedov M, Guvenek A, Cokol M, Cetiner S, Giaever G, Iossifov I, Nislow C, Shoichet B, Roth FP. PMID: 24704506.
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    69. Colloidal drug formulations can explain "bell-shaped" concentration-response curves. ACS Chem Biol. 2014 Mar 21; 9(3):777-84. Owen SC, Doak AK, Ganesh AN, Nedyalkova L, McLaughlin CK, Shoichet BK, Shoichet MS. PMID: 24397822.
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    70. In silico molecular comparisons of C. elegans and mammalian pharmacology identify distinct targets that regulate feeding. PLoS Biol. 2013 Nov; 11(11):e1001712. Lemieux GA, Keiser MJ, Sassano MF, Laggner C, Mayer F, Bainton RJ, Werb Z, Roth BL, Shoichet BK, Ashrafi K. PMID: 24260022.
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    72. Structure-guided discovery of new deaminase enzymes. J Am Chem Soc. 2013 Sep 18; 135(37):13927-33. Hitchcock DS, Fan H, Kim J, Vetting M, Hillerich B, Seidel RD, Almo SC, Shoichet BK, Sali A, Raushel FM. PMID: 23968233.
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    73. Deamination of 6-aminodeoxyfutalosine in menaquinone biosynthesis by distantly related enzymes. Biochemistry. 2013 Sep 17; 52(37):6525-36. Goble AM, Toro R, Li X, Ornelas A, Fan H, Eswaramoorthy S, Patskovsky Y, Hillerich B, Seidel R, Sali A, Shoichet BK, Almo SC, Swaminathan S, Tanner ME, Raushel FM. PMID: 23972005.
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    74. Blind prediction of charged ligand binding affinities in a model binding site. J Mol Biol. 2013 Nov 15; 425(22):4569-83. Rocklin GJ, Boyce SE, Fischer M, Fish I, Mobley DL, Shoichet BK, Dill KA. PMID: 23896298.
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    75. Muscarinic receptors as model targets and antitargets for structure-based ligand discovery. Mol Pharmacol. 2013 Oct; 84(4):528-40. Kruse AC, Weiss DR, Rossi M, Hu J, Hu K, Eitel K, Gmeiner P, Wess J, Kobilka BK, Shoichet BK. PMID: 23887926.
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    76. Roles for ordered and bulk solvent in ligand recognition and docking in two related cavities. PLoS One. 2013; 8(7):e69153. Barelier S, Boyce SE, Fish I, Fischer M, Goodin DB, Shoichet BK. PMID: 23874896.
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    77. Structure-based discovery of antagonists of nuclear receptor LRH-1. J Biol Chem. 2013 Jul 05; 288(27):19830-44. Benod C, Carlsson J, Uthayaruban R, Hwang P, Irwin JJ, Doak AK, Shoichet BK, Sablin EP, Fletterick RJ. PMID: 23667258.
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    78. Conformation guides molecular efficacy in docking screens of activated ß-2 adrenergic G protein coupled receptor. ACS Chem Biol. 2013 May 17; 8(5):1018-26. Weiss DR, Ahn S, Sassano MF, Kleist A, Zhu X, Strachan R, Roth BL, Lefkowitz RJ, Shoichet BK. PMID: 23485065.
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    79. The impact of introducing a histidine into an apolar cavity site on docking and ligand recognition. J Med Chem. 2013 Apr 11; 56(7):2874-84. Merski M, Shoichet BK. PMID: 23473072.
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    80. Colloidal aggregation causes inhibition of G protein-coupled receptors. J Med Chem. 2013 Mar 28; 56(6):2406-14. Sassano MF, Doak AK, Roth BL, Shoichet BK. PMID: 23437772.
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    81. Chemical informatics uncovers a new role for moexipril as a novel inhibitor of cAMP phosphodiesterase-4 (PDE4). Biochem Pharmacol. 2013 May 01; 85(9):1297-305. Cameron RT, Coleman RG, Day JP, Yalla KC, Houslay MD, Adams DR, Shoichet BK, Baillie GS. PMID: 23473803.
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    82. A pharmacological organization of G protein-coupled receptors. Nat Methods. 2013 Feb; 10(2):140-6. Lin H, Sassano MF, Roth BL, Shoichet BK. PMID: 23291723.
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    83. Assignment of pterin deaminase activity to an enzyme of unknown function guided by homology modeling and docking. J Am Chem Soc. 2013 Jan 16; 135(2):795-803. Fan H, Hitchcock DS, Seidel RD, Hillerich B, Lin H, Almo SC, Sali A, Shoichet BK, Raushel FM. PMID: 23256477.
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    84. Drug discovery: nature's pieces. Nat Chem. 2013 Jan; 5(1):9-10. Shoichet BK. PMID: 23247169.
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    85. Functional annotation and three-dimensional structure of an incorrectly annotated dihydroorotase from cog3964 in the amidohydrolase superfamily. Biochemistry. 2013 Jan 08; 52(1):228-38. Ornelas A, Korczynska M, Ragumani S, Kumaran D, Narindoshvili T, Shoichet BK, Swaminathan S, Raushel FM. PMID: 23214420.
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    86. Fragment-guided design of subnanomolar ß-lactamase inhibitors active in vivo. Proc Natl Acad Sci U S A. 2012 Oct 23; 109(43):17448-53. Eidam O, Romagnoli C, Dalmasso G, Barelier S, Caselli E, Bonnet R, Shoichet BK, Prati F. PMID: 23043117.
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    87. Engineering a model protein cavity to catalyze the Kemp elimination. Proc Natl Acad Sci U S A. 2012 Oct 02; 109(40):16179-83. Merski M, Shoichet BK. PMID: 22988064.
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    88. Directory of useful decoys, enhanced (DUD-E): better ligands and decoys for better benchmarking. J Med Chem. 2012 Jul 26; 55(14):6582-94. Mysinger MM, Carchia M, Irwin JJ, Shoichet BK. PMID: 22716043.
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    89. Identifying mechanism-of-action targets for drugs and probes. Proc Natl Acad Sci U S A. 2012 Jul 10; 109(28):11178-83. Gregori-Puigjané E, Setola V, Hert J, Crews BA, Irwin JJ, Lounkine E, Marnett L, Roth BL, Shoichet BK. PMID: 22711801.
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    90. Large-scale prediction and testing of drug activity on side-effect targets. Nature. 2012 Jun 10; 486(7403):361-7. Lounkine E, Keiser MJ, Whitebread S, Mikhailov D, Hamon J, Jenkins JL, Lavan P, Weber E, Doak AK, Côté S, Shoichet BK, Urban L. PMID: 22722194.
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    91. Colloidal aggregation affects the efficacy of anticancer drugs in cell culture. ACS Chem Biol. 2012 Aug 17; 7(8):1429-35. Owen SC, Doak AK, Wassam P, Shoichet MS, Shoichet BK. PMID: 22625864.
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    92. Structure-based drug screening for G-protein-coupled receptors. Trends Pharmacol Sci. 2012 May; 33(5):268-72. Shoichet BK, Kobilka BK. PMID: 22503476.
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    93. Structure-based ligand discovery for the protein-protein interface of chemokine receptor CXCR4. Proc Natl Acad Sci U S A. 2012 Apr 03; 109(14):5517-22. Mysinger MM, Weiss DR, Ziarek JJ, Gravel S, Doak AK, Karpiak J, Heveker N, Shoichet BK, Volkman BF. PMID: 22431600.
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    94. A chemical screen identifies class a g-protein coupled receptors as regulators of cilia. ACS Chem Biol. 2012 May 18; 7(5):911-9. Avasthi P, Marley A, Lin H, Gregori-Puigjane E, Shoichet BK, von Zastrow M, Marshall WF. PMID: 22375814.
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    95. Structure-based function discovery of an enzyme for the hydrolysis of phosphorylated sugar lactones. Biochemistry. 2012 Feb 28; 51(8):1762-73. Xiang DF, Kolb P, Fedorov AA, Xu C, Fedorov EV, Narindoshivili T, Williams HJ, Shoichet BK, Almo SC, Raushel FM. PMID: 22313111.
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    96. Chemical informatics and target identification in a zebrafish phenotypic screen. Nat Chem Biol. 2011 Dec 18; 8(2):144-6. Laggner C, Kokel D, Setola V, Tolia A, Lin H, Irwin JJ, Keiser MJ, Cheung CY, Minor DL, Roth BL, Peterson RT, Shoichet BK. PMID: 22179068.
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    97. Statistical potential for modeling and ranking of protein-ligand interactions. J Chem Inf Model. 2011 Dec 27; 51(12):3078-92. Fan H, Schneidman-Duhovny D, Irwin JJ, Dong G, Shoichet BK, Sali A. PMID: 22014038.
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    98. The Enzyme Function Initiative. Biochemistry. 2011 Nov 22; 50(46):9950-62. Gerlt JA, Allen KN, Almo SC, Armstrong RN, Babbitt PC, Cronan JE, Dunaway-Mariano D, Imker HJ, Jacobson MP, Minor W, Poulter CD, Raushel FM, Sali A, Shoichet BK, Sweedler JV. PMID: 21999478.
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    99. Ligand discovery from a dopamine D3 receptor homology model and crystal structure. Nat Chem Biol. 2011 Sep 18; 7(11):769-78. Carlsson J, Coleman RG, Setola V, Irwin JJ, Fan H, Schlessinger A, Sali A, Roth BL, Shoichet BK. PMID: 21926995.
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    100. Structure-based discovery of prescription drugs that interact with the norepinephrine transporter, NET. Proc Natl Acad Sci U S A. 2011 Sep 20; 108(38):15810-5. Schlessinger A, Geier E, Fan H, Irwin JJ, Shoichet BK, Giacomini KM, Sali A. PMID: 21885739.
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    101. A survey of antiprion compounds reveals the prevalence of non-PrP molecular targets. J Biol Chem. 2011 Aug 05; 286(31):27718-28. Poncet-Montange G, St Martin SJ, Bogatova OV, Prusiner SB, Shoichet BK, Ghaemmaghami S. PMID: 21610081.
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    102. Enzymatic deamination of the epigenetic base N-6-methyladenine. J Am Chem Soc. 2011 Feb 23; 133(7):2080-3. Kamat SS, Fan H, Sauder JM, Burley SK, Shoichet BK, Sali A, Raushel FM. PMID: 21275375.
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    103. The chemical basis of pharmacology. Biochemistry. 2010 Dec 07; 49(48):10267-76. Keiser MJ, Irwin JJ, Shoichet BK. PMID: 21058655.
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    104. Design, synthesis, crystal structures, and antimicrobial activity of sulfonamide boronic acids as ß-lactamase inhibitors. J Med Chem. 2010 Nov 11; 53(21):7852-63. Eidam O, Romagnoli C, Caselli E, Babaoglu K, Pohlhaus DT, Karpiak J, Bonnet R, Shoichet BK, Prati F. PMID: 20945905.
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    105. The presynaptic component of the serotonergic system is required for clozapine's efficacy. Neuropsychopharmacology. 2011 Feb; 36(3):638-51. Yadav PN, Abbas AI, Farrell MS, Setola V, Sciaky N, Huang XP, Kroeze WK, Crawford LK, Piel DA, Keiser MJ, Irwin JJ, Shoichet BK, Deneris ES, Gingrich J, Beck SG, Roth BL. PMID: 21048700.
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    107. Complementarity between a docking and a high-throughput screen in discovering new cruzain inhibitors. J Med Chem. 2010 Jul 08; 53(13):4891-905. Ferreira RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ, Shoichet BK. PMID: 20540517.
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    109. Structure-based discovery of A2A adenosine receptor ligands. J Med Chem. 2010 May 13; 53(9):3748-55. Carlsson J, Yoo L, Gao ZG, Irwin JJ, Shoichet BK, Jacobson KA. PMID: 20405927.
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    110. Structural study of phenyl boronic acid derivatives as AmpC beta-lactamase inhibitors. Bioorg Med Chem Lett. 2010 Jun 01; 20(11):3416-9. Tondi D, Calò S, Shoichet BK, Costi MP. PMID: 20452208.
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    111. Prediction and evaluation of protein farnesyltransferase inhibition by commercial drugs. J Med Chem. 2010 Mar 25; 53(6):2464-71. DeGraw AJ, Keiser MJ, Ochocki JD, Shoichet BK, Distefano MD. PMID: 20180535.
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    112. The hunt for 8-oxoguanine deaminase. J Am Chem Soc. 2010 Feb 17; 132(6):1762-3. Hall RS, Fedorov AA, Marti-Arbona R, Fedorov EV, Kolb P, Sauder JM, Burley SK, Shoichet BK, Almo SC, Raushel FM. PMID: 20088583.
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    113. Structure, mechanism, and substrate profile for Sco3058: the closest bacterial homologue to human renal dipeptidase . Biochemistry. 2010 Jan 26; 49(3):611-22. Cummings JA, Nguyen TT, Fedorov AA, Kolb P, Xu C, Fedorov EV, Shoichet BK, Barondeau DP, Almo SC, Raushel FM. PMID: 20000809.
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    117. Structural bases for stability-function tradeoffs in antibiotic resistance. J Mol Biol. 2010 Feb 12; 396(1):47-59. Thomas VL, McReynolds AC, Shoichet BK. PMID: 19913034.
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    119. Predicting new molecular targets for known drugs. Nature. 2009 Nov 12; 462(7270):175-81. Keiser MJ, Setola V, Irwin JJ, Laggner C, Abbas AI, Hufeisen SJ, Jensen NH, Kuijer MB, Matos RC, Tran TB, Whaley R, Glennon RA, Hert J, Thomas KL, Edwards DD, Shoichet BK, Roth BL. PMID: 19881490.
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    121. Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site. J Mol Biol. 2009 Dec 11; 394(4):747-63. Boyce SE, Mobley DL, Rocklin GJ, Graves AP, Dill KA, Shoichet BK. PMID: 19782087.
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    122. Automated docking screens: a feasibility study. J Med Chem. 2009 Sep 24; 52(18):5712-20. Irwin JJ, Shoichet BK, Mysinger MM, Huang N, Colizzi F, Wassam P, Cao Y. PMID: 19719084.
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    123. Docking and chemoinformatic screens for new ligands and targets. Curr Opin Biotechnol. 2009 Aug; 20(4):429-36. Kolb P, Ferreira RS, Irwin JJ, Shoichet BK. PMID: 19733475.
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    124. Divergent modes of enzyme inhibition in a homologous structure-activity series. J Med Chem. 2009 Aug 27; 52(16):5005-8. Ferreira RS, Bryant C, Ang KK, McKerrow JH, Shoichet BK, Renslo AR. PMID: 19637873.
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    125. Quantifying biogenic bias in screening libraries. Nat Chem Biol. 2009 Jul; 5(7):479-83. Hert J, Irwin JJ, Laggner C, Keiser MJ, Shoichet BK. PMID: 19483698.
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    126. Docking for fragment inhibitors of AmpC beta-lactamase. Proc Natl Acad Sci U S A. 2009 May 05; 106(18):7455-60. Teotico DG, Babaoglu K, Rocklin GJ, Ferreira RS, Giannetti AM, Shoichet BK. PMID: 19416920.
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    127. Promiscuous aggregate-based inhibitors promote enzyme unfolding. J Med Chem. 2009 Apr 09; 52(7):2067-75. Coan KE, Maltby DA, Burlingame AL, Shoichet BK. PMID: 19281222.
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    128. Structure-based discovery of beta2-adrenergic receptor ligands. Proc Natl Acad Sci U S A. 2009 Apr 21; 106(16):6843-8. Kolb P, Rosenbaum DM, Irwin JJ, Fung JJ, Kobilka BK, Shoichet BK. PMID: 19342484.
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    129. Molecular docking and ligand specificity in fragment-based inhibitor discovery. Nat Chem Biol. 2009 May; 5(5):358-64. Chen Y, Shoichet BK. PMID: 19305397.
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    130. Functional annotation and three-dimensional structure of Dr0930 from Deinococcus radiodurans, a close relative of phosphotriesterase in the amidohydrolase superfamily. Biochemistry. 2009 Mar 17; 48(10):2237-47. Xiang DF, Kolb P, Fedorov AA, Meier MM, Fedorov LV, Nguyen TT, Sterner R, Almo SC, Shoichet BK, Raushel FM. PMID: 19159332.
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    131. Re-examining the role of Lys67 in class C beta-lactamase catalysis. Protein Sci. 2009 Mar; 18(3):662-9. Chen Y, McReynolds A, Shoichet BK. PMID: 19241376.
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    132. Genetic and structural characterization of an L201P global suppressor substitution in TEM-1 beta-lactamase. J Mol Biol. 2008 Dec 05; 384(1):151-64. Marciano DC, Pennington JM, Wang X, Wang J, Chen Y, Thomas VL, Shoichet BK, Palzkill T. PMID: 18822298.
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    133. Exploiting ordered waters in molecular docking. J Med Chem. 2008 Aug 28; 51(16):4862-5. Huang N, Shoichet BK. PMID: 18680357.
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    134. Stoichiometry and physical chemistry of promiscuous aggregate-based inhibitors. J Am Chem Soc. 2008 Jul 23; 130(29):9606-12. Coan KE, Shoichet BK. PMID: 18588298.
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    135. Quantifying the relationships among drug classes. J Chem Inf Model. 2008 Apr; 48(4):755-65. Hert J, Keiser MJ, Irwin JJ, Oprea TI, Shoichet BK. PMID: 18335977.
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    136. Comprehensive mechanistic analysis of hits from high-throughput and docking screens against beta-lactamase. J Med Chem. 2008 Apr 24; 51(8):2502-11. Babaoglu K, Simeonov A, Irwin JJ, Nelson ME, Feng B, Thomas CJ, Cancian L, Costi MP, Maltby DA, Jadhav A, Inglese J, Austin CP, Shoichet BK. PMID: 18333608.
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    137. Rescoring docking hit lists for model cavity sites: predictions and experimental testing. J Mol Biol. 2008 Mar 28; 377(3):914-34. Graves AP, Shivakumar DM, Boyce SE, Jacobson MP, Case DA, Shoichet BK. PMID: 18280498.
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    138. Small-molecule aggregates inhibit amyloid polymerization. Nat Chem Biol. 2008 Mar; 4(3):197-9. Feng BY, Toyama BH, Wille H, Colby DW, Collins SR, May BC, Prusiner SB, Weissman J, Shoichet BK. PMID: 18223646.
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    139. Structure-based optimization of cephalothin-analogue boronic acids as beta-lactamase inhibitors. Bioorg Med Chem. 2008 Feb 01; 16(3):1195-205. Morandi S, Morandi F, Caselli E, Shoichet BK, Prati F. PMID: 17997318.
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    140. Optimizing cell permeation of an antibiotic resistance inhibitor for improved efficacy. J Med Chem. 2007 Nov 15; 50(23):5644-54. Venturelli A, Tondi D, Cancian L, Morandi F, Cannazza G, Segatore B, Prati F, Amicosante G, Shoichet BK, Costi MP. PMID: 17956081.
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    141. Structure and dynamics of CTX-M enzymes reveal insights into substrate accommodation by extended-spectrum beta-lactamases. J Mol Biol. 2008 Jan 04; 375(1):192-201. Delmas J, Chen Y, Prati F, Robin F, Shoichet BK, Bonnet R. PMID: 17999931.
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    142. No free energy lunch. Nat Biotechnol. 2007 Oct; 25(10):1109-10. Shoichet BK. PMID: 17921992.
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    143. O-aryloxycarbonyl hydroxamates: new beta-lactamase inhibitors that cross-link the active site. J Am Chem Soc. 2007 Aug 08; 129(31):9548-9. Wyrembak PN, Babaoglu K, Pelto RB, Shoichet BK, Pratt RF. PMID: 17628063.
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    144. Structure-based activity prediction for an enzyme of unknown function. Nature. 2007 Aug 16; 448(7155):775-9. Hermann JC, Marti-Arbona R, Fedorov AA, Fedorov E, Almo SC, Shoichet BK, Raushel FM. PMID: 17603473.
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    145. Predicting absolute ligand binding free energies to a simple model site. J Mol Biol. 2007 Aug 24; 371(4):1118-34. Mobley DL, Graves AP, Chodera JD, McReynolds AC, Shoichet BK, Dill KA. PMID: 17599350.
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    146. Stability for function trade-offs in the enolase superfamily "catalytic module". Biochemistry. 2007 Jun 12; 46(23):6688-95. Nagatani RA, Gonzalez A, Shoichet BK, Brinen LS, Babbitt PC. PMID: 17503785.
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    147. A high-throughput screen for aggregation-based inhibition in a large compound library. J Med Chem. 2007 May 17; 50(10):2385-90. Feng BY, Simeonov A, Jadhav A, Babaoglu K, Inglese J, Shoichet BK, Austin CP. PMID: 17447748.
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    148. The acylation mechanism of CTX-M beta-lactamase at 0.88 a resolution. J Am Chem Soc. 2007 May 02; 129(17):5378-80. Chen Y, Bonnet R, Shoichet BK. PMID: 17408273.
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    149. An interview with Brian Shoichet, Ph.D. Professor, Department of Pharmaceutical Chemistry, University of California, San Francisco. Assay Drug Dev Technol. 2007 Apr; 5(2):157-61. Shoichet B. PMID: 17477825.
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    150. Relating protein pharmacology by ligand chemistry. Nat Biotechnol. 2007 Feb; 25(2):197-206. Keiser MJ, Roth BL, Armbruster BN, Ernsberger P, Irwin JJ, Shoichet BK. PMID: 17287757.
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    151. Stability and equilibria of promiscuous aggregates in high protein milieus. Mol Biosyst. 2007 Mar; 3(3):208-13. Coan KE, Shoichet BK. PMID: 17308667.
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    152. Interpreting steep dose-response curves in early inhibitor discovery. J Med Chem. 2006 Dec 14; 49(25):7274-7. Shoichet BK. PMID: 17149857.
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    153. Predicting substrates by docking high-energy intermediates to enzyme structures. J Am Chem Soc. 2006 Dec 13; 128(49):15882-91. Hermann JC, Ghanem E, Li Y, Raushel FM, Irwin JJ, Shoichet BK. PMID: 17147401.
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    154. Resolution of chiral phosphate, phosphonate, and phosphinate esters by an enantioselective enzyme library. J Am Chem Soc. 2006 Dec 13; 128(49):15892-902. Nowlan C, Li Y, Hermann JC, Evans T, Carpenter J, Ghanem E, Shoichet BK, Raushel FM. PMID: 17147402.
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    155. Benchmarking sets for molecular docking. J Med Chem. 2006 Nov 16; 49(23):6789-801. Huang N, Shoichet BK, Irwin JJ. PMID: 17154509.
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    156. Deconstructing fragment-based inhibitor discovery. Nat Chem Biol. 2006 Dec; 2(12):720-3. Babaoglu K, Shoichet BK. PMID: 17072304.
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    157. Prediction of protein-ligand interactions. Docking and scoring: successes and gaps. J Med Chem. 2006 Oct 05; 49(20):5851-5. Leach AR, Shoichet BK, Peishoff CE. PMID: 17004700.
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    158. Screening in a spirit haunted world. Drug Discov Today. 2006 Jul; 11(13-14):607-15. Shoichet BK. PMID: 16793529.
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    159. Synergy and antagonism of promiscuous inhibition in multiple-compound mixtures. J Med Chem. 2006 Apr 06; 49(7):2151-4. Feng BY, Shoichet BK. PMID: 16570910.
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    160. The deacylation mechanism of AmpC beta-lactamase at ultrahigh resolution. J Am Chem Soc. 2006 Mar 08; 128(9):2970-6. Chen Y, Minasov G, Roth TA, Prati F, Shoichet BK. PMID: 16506777.
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    161. Probing molecular docking in a charged model binding site. J Mol Biol. 2006 Apr 14; 357(5):1449-70. Brenk R, Vetter SW, Boyce SE, Goodin DB, Shoichet BK. PMID: 16490206.
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    162. A detergent-based assay for the detection of promiscuous inhibitors. Nat Protoc. 2006; 1(2):550-3. Feng BY, Shoichet BK. PMID: 17191086.
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    163. Virtual screening against metalloenzymes for inhibitors and substrates. Biochemistry. 2005 Sep 20; 44(37):12316-28. Irwin JJ, Raushel FM, Shoichet BK. PMID: 16156645.
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    164. Here be dragons: docking and screening in an uncharted region of chemical space. J Biomol Screen. 2005 Oct; 10(7):667-74. Brenk R, Irwin JJ, Shoichet BK. PMID: 16170052.
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    165. Structural consequences of the inhibitor-resistant Ser130Gly substitution in TEM beta-lactamase. Biochemistry. 2005 Jul 05; 44(26):9330-8. Thomas VL, Golemi-Kotra D, Kim C, Vakulenko SB, Mobashery S, Shoichet BK. PMID: 15981999.
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    166. High-throughput assays for promiscuous inhibitors. Nat Chem Biol. 2005 Aug; 1(3):146-8. Feng BY, Shelat A, Doman TN, Guy RK, Shoichet BK. PMID: 16408018.
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    167. Decoys for docking. J Med Chem. 2005 Jun 02; 48(11):3714-28. Graves AP, Brenk R, Shoichet BK. PMID: 15916423.
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    168. Atomic resolution structures of CTX-M beta-lactamases: extended spectrum activities from increased mobility and decreased stability. J Mol Biol. 2005 Apr 29; 348(2):349-62. Chen Y, Delmas J, Sirot J, Shoichet B, Bonnet R. PMID: 15811373.
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    169. Structure, function, and inhibition along the reaction coordinate of CTX-M beta-lactamases. J Am Chem Soc. 2005 Apr 20; 127(15):5423-34. Chen Y, Shoichet B, Bonnet R. PMID: 15826180.
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    170. Structure-based optimization of a non-beta-lactam lead results in inhibitors that do not up-regulate beta-lactamase expression in cell culture. J Am Chem Soc. 2005 Apr 06; 127(13):4632-9. Tondi D, Morandi F, Bonnet R, Costi MP, Shoichet BK. PMID: 15796528.
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    171. ZINC--a free database of commercially available compounds for virtual screening. J Chem Inf Model. 2005 Jan-Feb; 45(1):177-82. Irwin JJ, Shoichet BK. PMID: 15667143.
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    172. Hierarchical docking of databases of multiple ligand conformations. Curr Top Med Chem. 2005; 5(8):739-49. Lorber DM, Shoichet BK. PMID: 16101414.
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    173. Virtual screening of chemical libraries. Nature. 2004 Dec 16; 432(7019):862-5. Shoichet BK. PMID: 15602552.
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    174. Soft docking and multiple receptor conformations in virtual screening. J Med Chem. 2004 Oct 07; 47(21):5076-84. Ferrari AM, Wei BQ, Costantino L, Shoichet BK. PMID: 15456251.
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    175. Testing a flexible-receptor docking algorithm in a model binding site. J Mol Biol. 2004 Apr 09; 337(5):1161-82. Wei BQ, Weaver LH, Ferrari AM, Matthews BW, Shoichet BK. PMID: 15046985.
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    176. Allosteric inhibition through core disruption. J Mol Biol. 2004 Mar 05; 336(5):1283-91. Horn JR, Shoichet BK. PMID: 15037085.
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    177. Thermodynamic cycle analysis and inhibitor design against beta-lactamase. Biochemistry. 2003 Dec 16; 42(49):14483-91. Roth TA, Minasov G, Morandi S, Prati F, Shoichet BK. PMID: 14661960.
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    178. Identification and prediction of promiscuous aggregating inhibitors among known drugs. J Med Chem. 2003 Oct 09; 46(21):4477-86. Seidler J, McGovern SL, Doman TN, Shoichet BK. PMID: 14521410.
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    179. A specific mechanism of nonspecific inhibition. J Med Chem. 2003 Sep 25; 46(20):4265-72. McGovern SL, Helfand BT, Feng B, Shoichet BK. PMID: 13678405.
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    180. Structural aspects for evolution of beta-lactamases from penicillin-binding proteins. J Am Chem Soc. 2003 Aug 13; 125(32):9612-8. Meroueh SO, Minasov G, Lee W, Shoichet BK, Mobashery S. PMID: 12904027.
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    181. Recognition and resistance in TEM beta-lactamase. Biochemistry. 2003 Jul 22; 42(28):8434-44. Wang X, Minasov G, Blázquez J, Caselli E, Prati F, Shoichet BK. PMID: 12859188.
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    182. Information decay in molecular docking screens against holo, apo, and modeled conformations of enzymes. J Med Chem. 2003 Jul 03; 46(14):2895-907. McGovern SL, Shoichet BK. PMID: 12825931.
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    183. Kinase inhibitors: not just for kinases anymore. J Med Chem. 2003 Apr 10; 46(8):1478-83. McGovern SL, Shoichet BK. PMID: 12672248.
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    184. Structure-based inhibitor discovery against adenylyl cyclase toxins from pathogenic bacteria that cause anthrax and whooping cough. J Biol Chem. 2003 Jul 11; 278(28):25990-7. Soelaiman S, Wei BQ, Bergson P, Lee YS, Shen Y, Mrksich M, Shoichet BK, Tang WJ. PMID: 12676933.
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    185. A molecular docking strategy identifies Eosin B as a non-active site inhibitor of protozoal bifunctional thymidylate synthase-dihydrofolate reductase. J Biol Chem. 2003 Apr 18; 278(16):14092-100. Atreya CE, Johnson EF, Irwin JJ, Dow A, Massimine KM, Coppens I, Stempliuk V, Beverley S, Joiner KA, Shoichet BK, Anderson KS. PMID: 12556445.
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    186. Nanomolar inhibitors of AmpC beta-lactamase. J Am Chem Soc. 2003 Jan 22; 125(3):685-95. Morandi F, Caselli E, Morandi S, Focia PJ, Blázquez J, Shoichet BK, Prati F. PMID: 12526668.
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    187. Structural basis for imipenem inhibition of class C beta-lactamases. Antimicrob Agents Chemother. 2002 Dec; 46(12):3978-80. Beadle BM, Shoichet BK. PMID: 12435704.
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    188. A model binding site for testing scoring functions in molecular docking. J Mol Biol. 2002 Sep 13; 322(2):339-55. Wei BQ, Baase WA, Weaver LH, Matthews BW, Shoichet BK. PMID: 12217695.
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    189. Using steric hindrance to design new inhibitors of class C beta-lactamases. Chem Biol. 2002 Sep; 9(9):971-80. Trehan I, Morandi F, Blaszczak LC, Shoichet BK. PMID: 12323371.
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    190. Structural bases of stability-function tradeoffs in enzymes. J Mol Biol. 2002 Aug 09; 321(2):285-96. Beadle BM, Shoichet BK. PMID: 12144785.
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    191. Lead discovery using molecular docking. Curr Opin Chem Biol. 2002 Aug; 6(4):439-46. Shoichet BK, McGovern SL, Wei B, Irwin JJ. PMID: 12133718.
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    192. Structure-based approach for binding site identification on AmpC beta-lactamase. J Med Chem. 2002 Jul 18; 45(15):3222-34. Powers RA, Shoichet BK. PMID: 12109906.
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    193. Structure-based discovery of a novel, noncovalent inhibitor of AmpC beta-lactamase. Structure. 2002 Jul; 10(7):1013-23. Powers RA, Morandi F, Shoichet BK. PMID: 12121656.
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    194. Evolution of an antibiotic resistance enzyme constrained by stability and activity trade-offs. J Mol Biol. 2002 Jun 28; 320(1):85-95. Wang X, Minasov G, Shoichet BK. PMID: 12079336.
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    195. The structural bases of antibiotic resistance in the clinically derived mutant beta-lactamases TEM-30, TEM-32, and TEM-34. J Biol Chem. 2002 Aug 30; 277(35):32149-56. Wang X, Minasov G, Shoichet BK. PMID: 12058046.
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    196. Protein-protein docking with multiple residue conformations and residue substitutions. Protein Sci. 2002 Jun; 11(6):1393-408. Lorber DM, Udo MK, Shoichet BK. PMID: 12021438.
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    197. Molecular docking and high-throughput screening for novel inhibitors of protein tyrosine phosphatase-1B. J Med Chem. 2002 May 23; 45(11):2213-21. Doman TN, McGovern SL, Witherbee BJ, Kasten TP, Kurumbail R, Stallings WC, Connolly DT, Shoichet BK. PMID: 12014959.
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    198. An ultrahigh resolution structure of TEM-1 beta-lactamase suggests a role for Glu166 as the general base in acylation. J Am Chem Soc. 2002 May 15; 124(19):5333-40. Minasov G, Wang X, Shoichet BK. PMID: 11996574.
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    199. A common mechanism underlying promiscuous inhibitors from virtual and high-throughput screening. J Med Chem. 2002 Apr 11; 45(8):1712-22. McGovern SL, Caselli E, Grigorieff N, Shoichet BK. PMID: 11931626.
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    200. Noncovalent interaction energies in covalent complexes: TEM-1 beta-lactamase and beta-lactams. Proteins. 2002 Apr 01; 47(1):86-96. Wang X, Minasov G, Shoichet BK. PMID: 11870868.
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    201. Structural milestones in the reaction pathway of an amide hydrolase: substrate, acyl, and product complexes of cephalothin with AmpC beta-lactamase. Structure. 2002 Mar; 10(3):413-24. Beadle BM, Trehan I, Focia PJ, Shoichet BK. PMID: 12005439.
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    202. Structures of ceftazidime and its transition-state analogue in complex with AmpC beta-lactamase: implications for resistance mutations and inhibitor design. Biochemistry. 2001 Aug 07; 40(31):9207-14. Powers RA, Caselli E, Focia PJ, Prati F, Shoichet BK. PMID: 11478888.
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    203. Inhibition of AmpC beta-lactamase through a destabilizing interaction in the active site. Biochemistry. 2001 Jul 10; 40(27):7992-9. Trehan I, Beadle BM, Shoichet BK. PMID: 11434768.
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    204. Interaction energies between beta-lactam antibiotics and E. coli penicillin-binding protein 5 by reversible thermal denaturation. Protein Sci. 2001 Jun; 10(6):1254-9. Beadle BM, Nicholas RA, Shoichet BK. PMID: 11369864.
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    205. Structure-based design and in-parallel synthesis of inhibitors of AmpC beta-lactamase. Chem Biol. 2001 Jun; 8(6):593-611. Tondi D, Powers RA, Caselli E, Negri MC, Blázquez J, Costi MP, Shoichet BK. PMID: 11410378.
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    206. Docking molecules by families to increase the diversity of hits in database screens: computational strategy and experimental evaluation. Proteins. 2001 Feb 01; 42(2):279-93. Su AI, Lorber DM, Weston GS, Baase WA, Matthews BW, Shoichet BK. PMID: 11119652.
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    207. Energetic, structural, and antimicrobial analyses of beta-lactam side chain recognition by beta-lactamases. Chem Biol. 2001 Jan; 8(1):17-31. Caselli E, Powers RA, Blasczcak LC, Wu CY, Prati F, Shoichet BK. PMID: 11182316.
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    208. The complexed structure and antimicrobial activity of a non-beta-lactam inhibitor of AmpC beta-lactamase. Protein Sci. 1999 Nov; 8(11):2330-7. Powers RA, Blázquez J, Weston GS, Morosini MI, Baquero F, Shoichet BK. PMID: 10595535.
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    209. Functional analyses of AmpC beta-lactamase through differential stability. Protein Sci. 1999 Sep; 8(9):1816-24. Beadle BM, McGovern SL, Patera A, Shoichet BK. PMID: 10493583.
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    210. Structure-based discovery and in-parallel optimization of novel competitive inhibitors of thymidylate synthase. Chem Biol. 1999 May; 6(5):319-31. Tondi D, Slomczynska U, Costi MP, Watterson DM, Ghelli S, Shoichet BK. PMID: 10322126.
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    211. Comparing the thermodynamic stabilities of a related thermophilic and mesophilic enzyme. Biochemistry. 1999 Feb 23; 38(8):2570-6. Beadle BM, Baase WA, Wilson DB, Gilkes NR, Shoichet BK. PMID: 10029552.
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    212. Structure-based design of inhibitors specific for bacterial thymidylate synthase. Biochemistry. 1999 Feb 02; 38(5):1607-17. Stout TJ, Tondi D, Rinaldi M, Barlocco D, Pecorari P, Santi DV, Kuntz ID, Stroud RM, Shoichet BK, Costi MP. PMID: 9931028.
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    213. Ligand solvation in molecular docking. Proteins. 1999 Jan 01; 34(1):4-16. Shoichet BK, Leach AR, Kuntz ID. PMID: 10336382.
      View in: PubMed   Mentions: 49     Fields:    Translation:Cells
    214. Three-dimensional structure of AmpC beta-lactamase from Escherichia coli bound to a transition-state analogue: possible implications for the oxyanion hypothesis and for inhibitor design. Biochemistry. 1998 Nov 17; 37(46):16082-92. Usher KC, Blaszczak LC, Weston GS, Shoichet BK, Remington SJ. PMID: 9819201.
      View in: PubMed   Mentions: 31     Fields:    Translation:Cells
    215. Structure-based enhancement of boronic acid-based inhibitors of AmpC beta-lactamase. J Med Chem. 1998 Nov 05; 41(23):4577-86. Weston GS, Blázquez J, Baquero F, Shoichet BK. PMID: 9804697.
      View in: PubMed   Mentions: 30     Fields:    Translation:Cells
    216. An extended-spectrum AmpC-type beta-lactamase obtained by in vitro antibiotic selection. FEMS Microbiol Lett. 1998 Aug 01; 165(1):85-90. Morosini MI, Negri MC, Shoichet B, Baquero MR, Baquero F, Blázquez J. PMID: 9711843.
      View in: PubMed   Mentions: 15     Fields:    Translation:Cells
    217. Flexible ligand docking using conformational ensembles. Protein Sci. 1998 Apr; 7(4):938-50. Lorber DM, Shoichet BK. PMID: 9568900.
      View in: PubMed   Mentions: 60     Fields:    Translation:Cells
    218. Molecular docking programs successfully predict the binding of a beta-lactamase inhibitory protein to TEM-1 beta-lactamase. Nat Struct Biol. 1996 Mar; 3(3):233-9. Strynadka NC, Eisenstein M, Katchalski-Katzir E, Shoichet BK, Kuntz ID, Abagyan R, Totrov M, Janin J, Cherfils J, Zimmerman F, Olson A, Duncan B, Rao M, Jackson R, Sternberg M, James MN. PMID: 8605624.
      View in: PubMed   Mentions: 20     Fields:    Translation:Cells
    219. Predicting the structure of protein complexes: a step in the right direction. Chem Biol. 1996 Mar; 3(3):151-6. Shoichet BK, Kuntz ID. PMID: 8807840.
      View in: PubMed   Mentions: 7     Fields:    Translation:Cells
    220. Enhancement of protein stability by the combination of point mutations in T4 lysozyme is additive. Protein Eng. 1995 Oct; 8(10):1017-22. Zhang XJ, Baase WA, Shoichet BK, Wilson KP, Matthews BW. PMID: 8771182.
      View in: PubMed   Mentions: 34     Fields:    Translation:Cells
    221. A relationship between protein stability and protein function. Proc Natl Acad Sci U S A. 1995 Jan 17; 92(2):452-6. Shoichet BK, Baase WA, Kuroki R, Matthews BW. PMID: 7831309.
      View in: PubMed   Mentions: 153     Fields:    Translation:Cells
    222. Partial restoration of activity to Lactobacillus casei thymidylate synthase following inactivation by domain deletion. Biochemistry. 1994 May 10; 33(18):5623-9. Schellenberger U, Balaram P, Francis VS, Shoichet BK, Santi DV. PMID: 8180187.
      View in: PubMed   Mentions:    Fields:    Translation:Cells
    223. Matching chemistry and shape in molecular docking. Protein Eng. 1993 Sep; 6(7):723-32. Shoichet BK, Kuntz ID. PMID: 7504257.
      View in: PubMed   Mentions: 36     Fields:    Translation:Cells
    224. Structure-based discovery of inhibitors of thymidylate synthase. Science. 1993 Mar 05; 259(5100):1445-50. Shoichet BK, Stroud RM, Santi DV, Kuntz ID, Perry KM. PMID: 8451640.
      View in: PubMed   Mentions: 44     Fields:    Translation:Cells
    225. Protein docking and complementarity. J Mol Biol. 1991 Sep 05; 221(1):327-46. Shoichet BK, Kuntz ID. PMID: 1920412.
      View in: PubMed   Mentions: 40     Fields:    Translation:Cells
    226. Stereochemical modeling of disulfide bridges. Criteria for introduction into proteins by site-directed mutagenesis. Protein Eng. 1989 Nov; 3(2):95-103. Sowdhamini R, Srinivasan N, Shoichet B, Santi DV, Ramakrishnan C, Balaram P. PMID: 2594728.
      View in: PubMed   Mentions: 48     Fields:    Translation:Cells
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