Author details

Full Name

John J Irwin

Affiliation

Department of Pharmaceutical Chemistry, University of California san francisco

ORCID

Career Start Year

2002

Papers

H Index

Expertise

CM4AI Collaborator

Andrej Sali (CM4AI)

PMID	Paper Title	Journal Title	Published Year
37745391	Structure-based discovery of CFTR potentiators and inhibitors.	bioRxiv	2024
36646956	Modeling the expansion of virtual screening libraries.	Nat Chem Biol	2023
37961414	Docking for molecules that bind in a symmetric stack with SymDOCK.	bioRxiv	2023
38057319	Docking for EP4R antagonists active against inflammatory pain.	Nat Commun	2023
37354015	Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors.	Protein Sci	2023
37071086	Large-Scale Docking in the Cloud.	J Chem Inf Model	2023
37294077	Structure-Based Discovery of Inhibitors of the SARS-CoV-2 Nsp14 N7-Methyltransferase.	J Med Chem	2023
36790087	ZINC-22â¿¿A Free Multi-Billion-Scale Database of Tangible Compounds for Ligand Discovery.	J Chem Inf Model	2023
34887579	Publisher Correction: A practical guide to large-scale docking.	Nat Protoc	2022
35783295	CACHE (Critical Assessment of Computational Hit-finding Experiments): A public-private partnership benchmarking initiative to enable the development of computational methods for hit-finding.	Nat Rev Chem	2022
36173843	Structure-based discovery of nonopioid analgesics acting through the Î±<sub>2A</sub>-adrenergic receptor.	Science	2022
36171289	Bespoke library docking for 5-HT<sub>2A</sub> receptor agonists with antidepressant activity.	Nature	2022
34561691	A practical guide to large-scale docking.	Nat Protoc	2021
33494610	Property-Unmatched Decoys in Docking Benchmarks.	J Chem Inf Model	2021
33853786	Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.	Sci Adv	2021
34880501	Structures of the Ï¿<sub>2</sub> receptor enable docking for bioactive ligand discovery.	Nature	2021
34467754	Ligand Strain Energy in Large Library Docking.	J Chem Inf Model	2021
32703874	The activities of drug inactive ingredients on biological targets.	Science	2020
31846328	Docking Finds GPCR Ligands in Dark Chemical Matter.	J Med Chem	2020
32105459	Discovery of Lysine-Targeted eIF4E Inhibitors through Covalent Docking.	J Am Chem Soc	2020
32040955	Virtual discovery of melatonin receptor ligands to modulate circadian rhythms.	Nature	2020
33118813	ZINC20-A Free Ultralarge-Scale Chemical Database for Ligand Discovery.	J Chem Inf Model	2020
30728502	Ultra-large library docking for discovering new chemotypes.	Nature	2019
29193970	Predicted Biological Activity of Purchasable Chemical Space.	J Chem Inf Model	2018
27557422	A Molecular Basis for Innovation in Drug Excipients.	Clin Pharmacol Ther	2017
29045379	Discovery of new GPCR ligands to illuminate new biology.	Nat Chem Biol	2017
26913380	Docking Screens for Novel Ligands Conferring New Biology.	J Med Chem	2016
27490099	Identification of Novel Smoothened Ligands Using Structure-Based Docking.	PLoS One	2016
25689339	Erratum: Covalent docking of large libraries for the discovery of chemical probes.	Nat Chem Biol	2015
26479676	ZINC 15--Ligand Discovery for Everyone.	J Chem Inf Model	2015
26295373	An Aggregation Advisor for Ligand Discovery.	J Med Chem	2015
24530226	Novel compounds lowering the cellular isoform of the human prion protein in cultured human cells.	Bioorg Med Chem	2014
25344815	Covalent docking of large libraries for the discovery of chemical probes.	Nat Chem Biol	2014
24807704	Increasing chemical space coverage by combining empirical and computational fragment screens.	ACS Chem Biol	2014
23509259	Structure-based ligand discovery for the Large-neutral Amino Acid Transporter 1, LAT-1.	Proc Natl Acad Sci U S A	2013
24098414	Ligand pose and orientational sampling in molecular docking.	PLoS One	2013
24183589	Antiprion compounds that reduce PrP(Sc) levels in dividing and stationary-phase cells.	Bioorg Med Chem	2013
23667258	Structure-based discovery of antagonists of nuclear receptor LRH-1.	J Biol Chem	2013
22183533	Virtual ligand screening against comparative protein structure models.	Methods Mol Biol	2012
22716043	Directory of useful decoys, enhanced (DUD-E): better ligands and decoys for better benchmarking.	J Med Chem	2012
22711801	Identifying mechanism-of-action targets for drugs and probes.	Proc Natl Acad Sci U S A	2012
22587354	ZINC: a free tool to discover chemistry for biology.	J Chem Inf Model	2012
21048700	The presynaptic component of the serotonergic system is required for clozapine's efficacy.	Neuropsychopharmacology	2011
22014038	Statistical potential for modeling and ranking of protein-ligand interactions.	J Chem Inf Model	2011
22179068	Chemical informatics and target identification in a zebrafish phenotypic screen.	Nat Chem Biol	2011
21885739	Structure-based discovery of prescription drugs that interact with the norepinephrine transporter, NET.	Proc Natl Acad Sci U S A	2011
21926995	Ligand discovery from a dopamine D3 receptor homology model and crystal structure.	Nat Chem Biol	2011
20405927	Structure-based discovery of A2A adenosine receptor ligands.	J Med Chem	2010
21058655	The chemical basis of pharmacology.	Biochemistry	2010
20540517	Complementarity between a docking and a high-throughput screen in discovering new cruzain inhibitors.	J Med Chem	2010

1 - 50 of 74

George Papadatos

European Molecular Biology Laboratory - European Bioinformatics Institute

Career Start Year 2007

Number of shared co-authors 5

Evan E Bolton

National Center for Biotechnology Information, National Institutes of Health

Career Start Year 2007

Number of shared co-authors 0

Jacob D Durrant

University of Pittsburgh

Career Start Year 2006

Number of shared co-authors 3

Sanjay J Swamidass

Washington University School of Medicine

Career Start Year 2005

Number of shared co-authors 0

Dima Kozakov

Stony Brook University

Career Start Year 2005

Number of shared co-authors 4

Rajarshi Guha

Vertex Pharmaceuticals

Career Start Year 2004

Number of shared co-authors 7

Anang A Shelat

St. Jude Children's Research Hospital

Career Start Year 2003

Number of shared co-authors 6

Noel Southall

National Center for Advancing Translational Sciences, National Institutes of Health

Career Start Year 2002

Number of shared co-authors 6

Anna Gaulton

European Bioinformatics Institute (EMBL-EBI)

Career Start Year 2002

Number of shared co-authors 8

Gerald H Lushington

Inc. 16 Dekalb Pike

Career Start Year 2002

Number of shared co-authors 0

Paul A Clemons

Broad Institute

Career Start Year 1999

Number of shared co-authors 2

Heather A Carlson

University of Michigan ann arbor

Career Start Year 1999

Number of shared co-authors 4

Stephan C Sch??rer

Institute for Data Science and Computing, University of Miami

Career Start Year 1998

Number of shared co-authors 7

David Lagorce

INSERM

Career Start Year 1998

Number of shared co-authors 0

David W Ritchie

Universite de Lorraine, CNRS

Career Start Year 1997

Number of shared co-authors 2

Dmitri Beglov

Boston University

Career Start Year 1997

Number of shared co-authors 2

Andrew L Hopkins

University of Dundee

Career Start Year 1995

Number of shared co-authors 7

Arya Ajay

National Center for Advancing Translational Science, 9800 Medical Center Drive

Career Start Year 1993

Number of shared co-authors 2

Robert Preissner

Institute for Physiology, Charite-University Medicine Berlin

Career Start Year 1990

Number of shared co-authors 1

Carlos J Camacho

University of Pittsburgh

Career Start Year 1990

Number of shared co-authors 4

Howard Broughton

Lilly Research Laboratories

Career Start Year 1990

Number of shared co-authors 1

Michael S Lajiness

Lilly Research Laboratories

Career Start Year 1989

Number of shared co-authors 0

John P Overington

Institute of Cardiovascular Science, University College London

Career Start Year 1988

Number of shared co-authors 11

Herman W T van Vlijmen

Leiden Academic Centre for Drug Research (LACDR), Leiden University

Career Start Year 1988

Number of shared co-authors 2

Diane Joseph-McCarthy

Boston University

Career Start Year 1987

Number of shared co-authors 0

Antonio Macchiarulo

Department of Pharmaceutical Sciences, University of Perugia

Career Start Year 1986

Number of shared co-authors 1

Sandor Vajda

Boston University

Career Start Year 1982

Number of shared co-authors 5

Ruben Abagyan

Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California

Career Start Year 1981

Number of shared co-authors 8

Christine Humblet

Lilly Research Laboratories

Career Start Year 1977

Number of shared co-authors 5

Stephen H Bryant

National Center for Biotechnology Information

Career Start Year 1973

Number of shared co-authors 2

row(s) 1 - 30 of 30

Brian K Shoichet

Department of Pharmaceutical Chemistry, University of California san francisco

Co-authored papers 54

Bryan L Roth

UNC Chapel Hill School of Medicine

Co-authored papers 13

Michael J Keiser

Institute for Neurodegenerative Diseases, University of California san francisco

Co-authored papers 9

Jiankun Lyu

Department of Pharmaceutical Chemistry, University of California san francisco

Co-authored papers 7

Andrej Sali (CM4AI)

University of California San Francisco

Co-authored papers 6

Jens Carlsson

Uppsala University

Co-authored papers 6

Xi-Ping Huang

University of North Carolina School of Medicine

Co-authored papers 6

Hao Fan

College of Biotechnology and Bioengineering, Zhejiang University of Technology

Co-authored papers 6

Vincent Setola

West Virginia University School of Medicine

Co-authored papers 5

Kathleen M Giacomini

University of California San Francisco

Co-authored papers 4

Matthew P Jacobson

Department of Pharmaceutical Chemistry, University of California san francisco

Co-authored papers 4

Jack Taunton

University of California san francisco

Co-authored papers 4

Peter Kolb

Institut fur Pharmazeutische Chemie, Philipps-Universitat Marburg

Co-authored papers 3

Adam R Renslo

Department of Pharmaceutical Chemistry, University of California san francisco

Co-authored papers 3

Ryan G Coleman

Department of Pharmaceutical Chemistry, University of California san francisco

Co-authored papers 3

Hayarpi Torosyan

Cardiovascular Research Institute, University of California San Francisco

Co-authored papers 3

Avner Schlessinger

Department of Pharmacological Sciences, Icahn School of Medicine at Mount Sinai

Co-authored papers 3

Ajit Jadhav

Co-authored papers 2

Matthew J O'Meara

University of Michigan ann arbor

Co-authored papers 2

Anton Simeonov

Co-authored papers 2

Peter Cimermancic

Verily Life Sciences LLC

Co-authored papers 2

Frank M Raushel

Texas A&M University, College Station

Co-authored papers 2

Ethan G Geier

Weill Institute for Neurosciences, University of California san francisco

Co-authored papers 2

Chakrapani Kalyanaraman

Department of Pharmaceutical Chemistry, University of California san francisco

Co-authored papers 2

Stanley B Prusiner

Weill Institute for Neurosciences, University of California San Francisco

Co-authored papers 2

Tudor I Oprea

Expert Systems Inc.

Co-authored papers 2

Nir London

The Weizmann Institute of Science

Co-authored papers 2

Kris M White

Quantitative Biosciences Institute (QBI) Coronavirus Research Group (QCRG)

Co-authored papers 2

Allison K Doak

Department of Pharmaceutical Chemistry, University of California San Francisco

Co-authored papers 2

Gregory E Merz

University of California san francisco

Co-authored papers 1

1 - 30

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