John Irwin, PhD

TitleAdjunct Professor
InstitutionUniversity of California San Francisco
DepartmentPharmaceutical Chemistry
Address1700 4th St
San Francisco CA 94158
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    Collapse Research 
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    A Web-Based Automatic Virtual Screening System
    NIH/NIGMS R01GM071896Aug 1, 2004 - Apr 30, 2020
    Role: Co-Principal Investigator

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    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.
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    1. Irwin J, Gaskins G, Sterling T, Mysinger MM, Keiser MJ. Predicted Biological Activity of Purchasable Chemical Space. J Chem Inf Model. 2018 Jan 22; 58(1):148-164. PMID: 29193970.
      View in: PubMed
    2. Roth BL, Irwin J, Shoichet BK. Discovery of new GPCR ligands to illuminate new biology. Nat Chem Biol. 2017 Nov; 13(11):1143-1151. PMID: 29045379.
      View in: PubMed
    3. Lacroix C, Fish I, Torosyan H, Parathaman P, Irwin J, Shoichet BK, Angers S. Identification of Novel Smoothened Ligands Using Structure-Based Docking. PLoS One. 2016; 11(8):e0160365. PMID: 27490099; PMCID: PMC4973902.
    4. Irwin J, Shoichet BK. Docking Screens for Novel Ligands Conferring New Biology. J Med Chem. 2016 05 12; 59(9):4103-20. PMID: 26913380; PMCID: PMC4865415 [Available on 02/12/17].
    5. Sterling T, Irwin J. ZINC 15--Ligand Discovery for Everyone. J Chem Inf Model. 2015 Nov 23; 55(11):2324-37. PMID: 26479676; PMCID: PMC4658288.
    6. Irwin J, Duan D, Torosyan H, Doak AK, Ziebart KT, Sterling T, Tumanian G, Shoichet BK. An Aggregation Advisor for Ligand Discovery. J Med Chem. 2015 Sep 10; 58(17):7076-87. PMID: 26295373; PMCID: PMC4646424.
    7. London N, Miller RM, Krishnan S, Uchida K, Irwin J, Eidam O, Gibold L, Cimermancic P, Bonnet R, Shoichet BK, Taunton J. Erratum: Covalent docking of large libraries for the discovery of chemical probes. Nat Chem Biol. 2015 Mar; 11(3):235. PMID: 25689339.
      View in: PubMed
    8. London N, Miller RM, Krishnan S, Uchida K, Irwin J, Eidam O, Gibold L, Cimermancic P, Bonnet R, Shoichet BK, Taunton J. Covalent docking of large libraries for the discovery of chemical probes. Nat Chem Biol. 2014 Dec; 10(12):1066-72. PMID: 25344815; PMCID: PMC4232467.
    9. Barelier S, Eidam O, Fish I, Hollander J, Figaroa F, Nachane R, Irwin J, Shoichet BK, Siegal G. Increasing chemical space coverage by combining empirical and computational fragment screens. ACS Chem Biol. 2014 Jul 18; 9(7):1528-35. PMID: 24807704; PMCID: PMC4215856.
    10. Silber BM, Gever JR, Rao S, Li Z, Renslo AR, Widjaja K, Wong C, Giles K, Freyman Y, Elepano M, Irwin J, Jacobson MP, Prusiner SB. Novel compounds lowering the cellular isoform of the human prion protein in cultured human cells. Bioorg Med Chem. 2014 Mar 15; 22(6):1960-72. PMID: 24530226; PMCID: PMC3984052.
    11. Coleman RG, Carchia M, Sterling T, Irwin J, Shoichet BK. Ligand pose and orientational sampling in molecular docking. PLoS One. 2013; 8(10):e75992. PMID: 24098414; PMCID: PMC3787967.
    12. Silber BM, Gever JR, Li Z, Gallardo-Godoy A, Renslo AR, Widjaja K, Irwin J, Rao S, Jacobson MP, Ghaemmaghami S, Prusiner SB. Antiprion compounds that reduce PrP(Sc) levels in dividing and stationary-phase cells. Bioorg Med Chem. 2013 Dec 15; 21(24):7999-8012. PMID: 24183589; PMCID: PMC3984054.
    13. Benod C, Carlsson J, Uthayaruban R, Hwang P, Irwin J, Doak AK, Shoichet BK, Sablin EP, Fletterick RJ. Structure-based discovery of antagonists of nuclear receptor LRH-1. J Biol Chem. 2013 Jul 05; 288(27):19830-44. PMID: 23667258; PMCID: PMC3707686.
    14. Geier EG, Schlessinger A, Fan H, Gable JE, Irwin J, Sali A, Giacomini KM. Structure-based ligand discovery for the Large-neutral Amino Acid Transporter 1, LAT-1. Proc Natl Acad Sci U S A. 2013 Apr 02; 110(14):5480-5. PMID: 23509259; PMCID: PMC3619328.
    15. Mysinger MM, Carchia M, Irwin J, Shoichet BK. Directory of useful decoys, enhanced (DUD-E): better ligands and decoys for better benchmarking. J Med Chem. 2012 Jul 26; 55(14):6582-94. PMID: 22716043; PMCID: PMC3405771.
    16. Gregori-Puigjané E, Setola V, Hert J, Crews BA, Irwin J, Lounkine E, Marnett L, Roth BL, Shoichet BK. Identifying mechanism-of-action targets for drugs and probes. Proc Natl Acad Sci U S A. 2012 Jul 10; 109(28):11178-83. PMID: 22711801; PMCID: PMC3396511.
    17. Irwin J, Sterling T, Mysinger MM, Bolstad ES, Coleman RG. ZINC: a free tool to discover chemistry for biology. J Chem Inf Model. 2012 Jul 23; 52(7):1757-68. PMID: 22587354; PMCID: PMC3402020.
    18. Fan H, Irwin J, Sali A. Virtual ligand screening against comparative protein structure models. Methods Mol Biol. 2012; 819:105-26. PMID: 22183533; PMCID: PMC3386294.
    19. Laggner C, Kokel D, Setola V, Tolia A, Lin H, Irwin J, Keiser MJ, Cheung CY, Minor DL, Roth BL, Peterson RT, Shoichet BK. Chemical informatics and target identification in a zebrafish phenotypic screen. Nat Chem Biol. 2011 Dec 18; 8(2):144-6. PMID: 22179068; PMCID: PMC3262069.
    20. Fan H, Schneidman-Duhovny D, Irwin J, Dong G, Shoichet BK, Sali A. Statistical potential for modeling and ranking of protein-ligand interactions. J Chem Inf Model. 2011 Dec 27; 51(12):3078-92. PMID: 22014038; PMCID: PMC3246566.
    21. Carlsson J, Coleman RG, Setola V, Irwin J, Fan H, Schlessinger A, Sali A, Roth BL, Shoichet BK. Ligand discovery from a dopamine D3 receptor homology model and crystal structure. Nat Chem Biol. 2011 Sep 18; 7(11):769-78. PMID: 21926995; PMCID: PMC3197762.
    22. Schlessinger A, Geier E, Fan H, Irwin J, Shoichet BK, Giacomini KM, Sali A. 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. PMID: 21885739; PMCID: PMC3179104.
    23. Keiser MJ, Irwin J, Shoichet BK. The chemical basis of pharmacology. Biochemistry. 2010 Dec 07; 49(48):10267-76. PMID: 21058655; PMCID: PMC2994275.
    24. Yadav PN, Abbas AI, Farrell MS, Setola V, Sciaky N, Huang XP, Kroeze WK, Crawford LK, Piel DA, Keiser MJ, Irwin J, Shoichet BK, Deneris ES, Gingrich J, Beck SG, Roth BL. The presynaptic component of the serotonergic system is required for clozapine's efficacy. Neuropsychopharmacology. 2011 Feb; 36(3):638-51. PMID: 21048700; PMCID: PMC3055689.
    25. Ferreira RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin J, Shoichet BK. Complementarity between a docking and a high-throughput screen in discovering new cruzain inhibitors. J Med Chem. 2010 Jul 08; 53(13):4891-905. PMID: 20540517; PMCID: PMC2895358.
    26. Carlsson J, Yoo L, Gao ZG, Irwin J, Shoichet BK, Jacobson KA. Structure-based discovery of A2A adenosine receptor ligands. J Med Chem. 2010 May 13; 53(9):3748-55. PMID: 20405927; PMCID: PMC2865168.
    27. Dennis R, Fox T, Fuentes M, Gilliland A, Hanna S, Hogrefe C, Irwin J, Rao ST, Scheffe R, Schere K, Steyn D, Venkatram A. A FRAMEWORK FOR EVALUATING REGIONAL-SCALE NUMERICAL PHOTOCHEMICAL MODELING SYSTEMS. Environ Fluid Mech (Dordr). 2010; 10(4):471-489. PMID: 21461126.
      View in: PubMed
    28. Keiser MJ, Setola V, Irwin J, 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. Predicting new molecular targets for known drugs. Nature. 2009 Nov 12; 462(7270):175-81. PMID: 19881490; PMCID: PMC2784146.
    29. Fan H, Irwin J, Webb BM, Klebe G, Shoichet BK, Sali A. Molecular docking screens using comparative models of proteins. J Chem Inf Model. 2009 Nov; 49(11):2512-27. PMID: 19845314; PMCID: PMC2790034.
    30. Irwin J, Shoichet BK, Mysinger MM, Huang N, Colizzi F, Wassam P, Cao Y. Automated docking screens: a feasibility study. J Med Chem. 2009 Sep 24; 52(18):5712-20. PMID: 19719084; PMCID: PMC2745826.
    31. Kolb P, Ferreira RS, Irwin J, Shoichet BK. Docking and chemoinformatic screens for new ligands and targets. Curr Opin Biotechnol. 2009 Aug; 20(4):429-36. PMID: 19733475; PMCID: PMC2766606.
    32. Irwin J. Staring off into chemical space. Nat Chem Biol. 2009 Aug; 5(8):536-7. PMID: 19620992; PMCID: PMC2749036.
    33. Hert J, Irwin J, Laggner C, Keiser MJ, Shoichet BK. Quantifying biogenic bias in screening libraries. Nat Chem Biol. 2009 Jul; 5(7):479-83. PMID: 19483698; PMCID: PMC2783405.
    34. Kolb P, Rosenbaum DM, Irwin J, Fung JJ, Kobilka BK, Shoichet BK. Structure-based discovery of beta2-adrenergic receptor ligands. Proc Natl Acad Sci U S A. 2009 Apr 21; 106(16):6843-8. PMID: 19342484; PMCID: PMC2672528.
    35. Kolb P, Irwin J. Docking screens: right for the right reasons? Curr Top Med Chem. 2009; 9(9):755-70. PMID: 19754393; PMCID: PMC3383315.
    36. Irwin J. Using ZINC to acquire a virtual screening library. Curr Protoc Bioinformatics. 2008 Jun; Chapter 14:Unit 14.6. PMID: 18551414.
      View in: PubMed
    37. Hert J, Keiser MJ, Irwin J, Oprea TI, Shoichet BK. Quantifying the relationships among drug classes. J Chem Inf Model. 2008 Apr; 48(4):755-65. PMID: 18335977; PMCID: PMC2722950.
    38. Babaoglu K, Simeonov A, Irwin J, Nelson ME, Feng B, Thomas CJ, Cancian L, Costi MP, Maltby DA, Jadhav A, Inglese J, Austin CP, Shoichet BK. Comprehensive mechanistic analysis of hits from high-throughput and docking screens against beta-lactamase. J Med Chem. 2008 Apr 24; 51(8):2502-11. PMID: 18333608; PMCID: PMC2655312.
    39. Irwin J. Community benchmarks for virtual screening. J Comput Aided Mol Des. 2008 Mar-Apr; 22(3-4):193-9. PMID: 18273555.
      View in: PubMed
    40. Sturla SJ, Irwin J, Loeppky RN, Mulvihill MJ, Searcey M. Chemistry in cancer research: a vital partnership. Cancer Res. 2007 Jul 15; 67(14):6539-43. PMID: 17621609.
      View in: PubMed
    41. Sturla SJ, Irwin J, Loeppky RN, Mulvihill MJ, Searcey M. Chemistry in cancer research: a vital partnership. ACS Chem Biol. 2007 May 22; 2(5):286-92. PMID: 17518428.
      View in: PubMed
    42. Keiser MJ, Roth BL, Armbruster BN, Ernsberger P, Irwin J, Shoichet BK. Relating protein pharmacology by ligand chemistry. Nat Biotechnol. 2007 Feb; 25(2):197-206. PMID: 17287757.
      View in: PubMed
    43. Hermann JC, Ghanem E, Li Y, Raushel FM, Irwin J, Shoichet BK. Predicting substrates by docking high-energy intermediates to enzyme structures. J Am Chem Soc. 2006 Dec 13; 128(49):15882-91. PMID: 17147401.
      View in: PubMed
    44. Huang N, Shoichet BK, Irwin J. Benchmarking sets for molecular docking. J Med Chem. 2006 Nov 16; 49(23):6789-801. PMID: 17154509; PMCID: PMC3383317.
    45. Irwin J. How good is your screening library? Curr Opin Chem Biol. 2006 Aug; 10(4):352-6. PMID: 16797220.
      View in: PubMed
    46. Huang N, Kalyanaraman C, Irwin J, Jacobson MP. Physics-based scoring of protein-ligand complexes: enrichment of known inhibitors in large-scale virtual screening. J Chem Inf Model. 2006 Jan-Feb; 46(1):243-53. PMID: 16426060.
      View in: PubMed
    47. Irwin J, Raushel FM, Shoichet BK. Virtual screening against metalloenzymes for inhibitors and substrates. Biochemistry. 2005 Sep 20; 44(37):12316-28. PMID: 16156645.
      View in: PubMed
    48. Brenk R, Irwin J, Shoichet BK. Here be dragons: docking and screening in an uncharted region of chemical space. J Biomol Screen. 2005 Oct; 10(7):667-74. PMID: 16170052; PMCID: PMC1532927.
    49. Irwin J, Shoichet BK. ZINC--a free database of commercially available compounds for virtual screening. J Chem Inf Model. 2005 Jan-Feb; 45(1):177-82. PMID: 15667143; PMCID: PMC1360656.
    50. Atreya CE, Johnson EF, Irwin J, Dow A, Massimine KM, Coppens I, Stempliuk V, Beverley S, Joiner KA, Shoichet BK, Anderson KS. 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. PMID: 12556445.
      View in: PubMed
    51. Shoichet BK, McGovern SL, Wei B, Irwin J. Lead discovery using molecular docking. Curr Opin Chem Biol. 2002 Aug; 6(4):439-46. PMID: 12133718.
      View in: PubMed