John J. Irwin
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John Joseph Irwin | |
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| Born | May 13, 1963 |
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| Scientific career | |
| Fields | Computational chemistry |
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| Thesis | "The Cambridge Structural Database as a new scientific tool" (1991) |
| Doctoral advisor | Jack Dunitz |
John J. Irwin is a Canadian computational chemist and an associate professor in the Department of Pharmaceutical Chemistry at the University of California, San Francisco. He specializes in the development of drug design methods using both structure-based and ligand-based approaches. Irwin has contributed to several projects and collaborations in the field of computational chemistry.
Biography
Irwin earned his Ph.D. in organic chemistry under the supervision of Jack D. Dunitz at ETH Zurich in 1991.[1] He worked at a molecular modeling start-up before joining Gérard Bricogne's team at the MRC Laboratory of Molecular Biology, where he developed software for macromolecular crystallographic structure solution and refinement, including the BUSTER and SHARP programs.[2] Irwin later served as a staff scientist at the European Bioinformatics Institute (EMBL-EBI) in Cambridge. In 2000, he moved to the Northwestern University Medical School. He later moved to the UCSF Department of Pharmaceutical Chemistry, where he uses virtual screening to find ligands for biological targets.[3][4] Since then, he has worked on the development of DOCK[5], ZINC[6], and the similarity ensemble approach (SEA)[7]. [8]
References
- ↑ Irwin, John Joseph (1991). The Cambridge Structural Database as a new scientific tool (Thesis). ETH Zurich. doi:10.3929/ethz-a-000611890. hdl:20.500.11850/140500. Retrieved 2024-07-27.
- ↑ "New improved interface now available for SHARP". Retrieved 2024-07-27.
- ↑ "$25 million federal defense grant funds anesthesia innovation". Retrieved 2024-07-30.
- ↑ "'Virtual Pharmacology' Yields Unprecedented Biological Clock Breakthrough". 13 February 2020. Retrieved 2024-07-30.
- ↑ Bender, Brian J.; Gahbauer, Stefan; Luttens, Andreas; Lyu, Jiankun; Webb, Chase M.; Stein, Reed M.; Fink, Elissa A.; Balius, Trent E.; Carlsson, Jens; Irwin, John J.; Shoichet, Brian K. (2021). "A practical guide to large-scale docking". Nature. 16 (10): 4799–4832. doi:10.1038/s41596-021-00597-z. PMC 8522653. PMID 34561691.
- ↑ Irwin, John J.; Sterling, Teague; Mysinger, Michael M.; Bolstad, Erin S.; Coleman, Ryan G. (2012). "ZINC: A Free Tool to Discover Chemistry for Biology". Journal of Chemical Information and Modeling. 52 (7): 1757–1768. doi:10.1021/ci3001277. PMC 3402020. PMID 22587354.
- ↑ Keiser, Michael J.; Setola, Vincent; Irwin, John J.; Laggner, Christian; Abbas, Atheir I.; Hufeisen, Sandra J.; Jensen, Niels H.; Kuijer, Michael B.; Matos, Roberto C.; Tran, Thuy B.; Whaley, Ryan; Glennon, Richard A.; Hert, Jérôme; Thomas, Kelan L. H.; Edwards, Douglas D.; Shoichet, Brian K.; Roth, Bryan L. (2009). "Quantifying the relationships among drug classes". Nature. 462 (7270): 175–181. doi:10.1038/nature08506. PMC 2784146. PMID 19881490.
- ↑ "John J. Irwin's ORCID profile". Retrieved 2024-07-27.
External links
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