J
John J. Irwin
Researcher at University of California, San Francisco
Publications - 88
Citations - 20918
John J. Irwin is an academic researcher from University of California, San Francisco. The author has contributed to research in topics: Docking (molecular) & Virtual screening. The author has an hindex of 40, co-authored 74 publications receiving 16942 citations. Previous affiliations of John J. Irwin include Ontario Institute for Cancer Research & University of California.
Papers
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ZINC - A Free Database of Commercially Available Compounds for Virtual Screening
John J. Irwin,Brian K. Shoichet +1 more
TL;DR: This paper has prepared a library of 727,842 molecules, each with 3D structure, using catalogs of compounds from vendors, and hopes that this database will bring virtual screening libraries to a wide community of structural biologists and medicinal chemists.
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ZINC: A Free Tool to Discover Chemistry for Biology
TL;DR: The database contains over twenty million commercially available molecules in biologically relevant representations that may be downloaded in popular ready-to-dock formats and subsets and is freely available at zinc.docking.org.
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ZINC 15 – Ligand Discovery for Everyone
Teague Sterling,John J. Irwin +1 more
TL;DR: A suite of ligand annotation, purchasability, target, and biology association tools, incorporated into ZINC and meant for investigators who are not computer specialists, offer new analysis tools that are easy for nonspecialists yet with few limitations for experts.
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Relating protein pharmacology by ligand chemistry
Michael J. Keiser,Bryan L. Roth,Bryan L. Roth,Blaine N. Armbruster,Paul Ernsberger,John J. Irwin,Brian K. Shoichet +6 more
TL;DR: This work began with 65,000 ligands annotated into sets for hundreds of drug targets, and found that methadone, emetine and loperamide (Imodium) may antagonize muscarinic M3, α2 adrenergic and neurokinin NK2 receptors, respectively.
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Directory of Useful Decoys, Enhanced (DUD-E): Better Ligands and Decoys for Better Benchmarking
TL;DR: An improved benchmarking set that includes more diverse targets such as GPCRs and ion channels, totaling 102 proteins with 22886 clustered ligands drawn from ChEMBL, each with 50 property-matched decoys drawn from ZINC, is described.