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List of works by John J Irwin

A molecular docking strategy identifies Eosin B as a non-active site inhibitor of protozoal bifunctional thymidylate synthase-dihydrofolate reductase

scientific article

An Aggregation Advisor for Ligand Discovery.

scientific article published on 21 August 2015

Antiprion compounds that reduce PrP(Sc) levels in dividing and stationary-phase cells.

scientific article

Automated docking screens: a feasibility study

scientific article

Benchmarking sets for molecular docking

scientific article (publication date: 16 November 2006)

Chemical informatics and target identification in a zebrafish phenotypic screen.

scientific article published on 18 December 2011

Chemistry in Cancer Research: A Vital Partnership

scientific article published on 09 July 2007

Chemistry in cancer research: a vital partnership.

scientific article published in May 2007

Community benchmarks for virtual screening

scientific article

Complementarity Between a Docking and a High-Throughput Screen in Discovering New Cruzain Inhibitors

scientific article

Comprehensive Mechanistic Analysis of Hits from High-Throughput and Docking Screens against β-Lactamase

scientific article

Covalent docking of large libraries for the discovery of chemical probes

scientific article

Directory of useful decoys, enhanced (DUD-E): better ligands and decoys for better benchmarking

scientific article published on 5 July 2012

Discovery of Lysine-Targeted eIF4E Inhibitors through Covalent Docking

scientific article published on 04 March 2020

Docking Screens for Novel Ligands Conferring New Biology

scientific article

Docking and chemoinformatic screens for new ligands and targets

scientific article published on August 2009

Docking screens: right for the right reasons?

scientific article

Erratum: Covalent docking of large libraries for the discovery of chemical probes

scientific article published on 01 March 2015

Fragment Binding to the Nsp3 Macrodomain of SARS-CoV-2 Identified Through Crystallographic Screening and Computational Docking

scientific article published on 24 November 2020

Here be dragons: docking and screening in an uncharted region of chemical space

scientific article published on 16 September 2005

How good is your screening library?

scientific article published on 21 June 2006

Identification of Novel Smoothened Ligands Using Structure-Based Docking

scientific article

Identifying mechanism-of-action targets for drugs and probes.

scientific article

Increasing Chemical Space Coverage by Combining Empirical and Computational Fragment Screens

scientific article

Lead discovery using molecular docking

scientific article

Ligand discovery from a dopamine D3 receptor homology model and crystal structure

scientific article

Ligand pose and orientational sampling in molecular docking

scientific article (publication date: 2013)

Molecular docking screens using comparative models of proteins

scientific article

Physics-based scoring of protein-ligand complexes: enrichment of known inhibitors in large-scale virtual screening

scientific article published in January 2006

Predicted Biological Activity of Purchasable Chemical Space.

scientific article published in December 2017

Predicting new molecular targets for known drugs

scientific article

Predicting substrates by docking high-energy intermediates to enzyme structures

scientific article

Quantifying biogenic bias in screening libraries

scientific article

Quantifying the relationships among drug classes

scientific article published on 13 March 2008

Relating protein pharmacology by ligand chemistry

scientific article (publication date: February 2007)

Staring off into chemical space

scientific article published on August 2009

Statistical potential for modeling and ranking of protein-ligand interactions

scientific article published on 21 November 2011

Structure-based discovery of A2A adenosine receptor ligands

scientific article

Structure-based discovery of antagonists of nuclear receptor LRH-1.

scientific article published on 10 May 2013

Structure-based discovery of beta2-adrenergic receptor ligands

scientific article

Structure-based discovery of prescription drugs that interact with the norepinephrine transporter, NET.

scientific article

Structure-based ligand discovery for the Large-neutral Amino Acid Transporter 1, LAT-1

scientific article published on 18 March 2013

The activities of drug inactive ingredients on biological targets

scientific article

The presynaptic component of the serotonergic system is required for clozapine's efficacy.

scientific article

Using ZINC to acquire a virtual screening library

scientific article

Virtual Ligand Screening Against Comparative Protein Structure Models ⬇️

scientific article published on January 1, 2012

Virtual screening against metalloenzymes for inhibitors and substrates

scientific article published in September 2005

ZINC 15--Ligand Discovery for Everyone

scientific article

ZINC--a free database of commercially available compounds for virtual screening

scientific article

ZINC20-A Free Ultralarge-Scale Chemical Database for Ligand Discovery

scientific article published on 29 October 2020

ZINC: a free tool to discover chemistry for biology

scientific article (publication date: 23 July 2012)

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