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Seven Year Itch: Pan-Assay Interference Compounds (PAINS) in 2017Utility and Limitations

ACS chemical biology, 2018-01, Vol.13 (1), p.36-44

2018

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PAINS in the Assay: Chemical Mechanisms of Assay Interference and Promiscuous Enzymatic Inhibition Observed during a Sulfhydryl-Scavenging HTS

Journal of medicinal chemistry, 2015-03, Vol.58 (5), p.2091-2113

2015

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Potent and Selective Inhibitors of MTH1 Probe Its Role in Cancer Cell Survival

Journal of medicinal chemistry, 2016-03, Vol.59 (6), p.2346-2361

2016

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Drugging ATR: progress in the development of specific inhibitors for the treatment of cancer

Future medicinal chemistry, 2015-06, Vol.7 (7), p.873-891

2015

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MTH1 Substrate Recognition--An Example of Specific Promiscuity

PloS one, 2016-03, Vol.11 (3), p.e0151154-e0151154

2016

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Generation of Quantum Configurational Ensembles Using Approximate Potentials

Journal of chemical theory and computation, 2021-11, Vol.17 (11), p.7021-7042

2021

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Discovery and Characterization of AZD6738, a Potent Inhibitor of Ataxia Telangiectasia Mutated and Rad3 Related (ATR) Kinase with Application as an Anticancer Agent

Journal of medicinal chemistry, 2018-11, Vol.61 (22), p.9889-9907

2018

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Structures of the human poly (ADP-ribose) glycohydrolase catalytic domain confirm catalytic mechanism and explain inhibition by ADP-HPD derivatives

PloS one, 2012-12, Vol.7 (12), p.e50889-e50889

2012

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Discovery of 4‑{4-[(3R)‑3-Methylmorpholin-4-yl]-6-[1-(methylsulfonyl)cyclopropyl]pyrimidin-2-yl}‑1H‑indole (AZ20): A Potent and Selective Inhibitor of ATR Protein Kinase with Monotherapy in Vivo Antitumor Activity

Journal of medicinal chemistry, 2013-03, Vol.56 (5), p.2125-2138

2013

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Targeting a Novel KRAS Binding Site: Application of One-Component Stapling of Small (5–6-mer) Peptides

Journal of medicinal chemistry, 2021-12, Vol.64 (23), p.17287-17303

2021

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Discovery of AZD9833, a Potent and Orally Bioavailable Selective Estrogen Receptor Degrader and Antagonist

Journal of medicinal chemistry, 2020-12, Vol.63 (23), p.14530-14559

2020

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Simple Size-Independent Measure of Ligand Efficiency

Journal of Chemical Information and Modeling, 2009-06, Vol.49 (6), p.1617-1622

Nissink, J. Willem M

2009

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Beyond the Scope of Free-Wilson Analysis. 2: Can Distance Encoded R‑Group Fingerprints Provide Interpretable Nonlinear Models?

Journal of chemical information and modeling, 2014-04, Vol.54 (4), p.1117-1128

2014

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Quantification of frequent-hitter behavior based on historical high-throughput screening data

Future medicinal chemistry, 2014-06, Vol.6 (10), p.1113-1126

2014

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Comparing protein-ligand docking programs is difficult

Proteins, structure, function, and bioinformatics, 2005-08, Vol.60 (3), p.325-332

2005

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Promiscuous 2‑Aminothiazoles (PrATs): A Frequent Hitting Scaffold

Journal of medicinal chemistry, 2015-02, Vol.58 (3), p.1205-1214

2015

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Optimization of an Imidazo[1,2‑a]pyridine Series to Afford Highly Selective Type I1/2 Dual Mer/Axl Kinase Inhibitors with In Vivo Efficacy

Journal of medicinal chemistry, 2021-09, Vol.64 (18), p.13524-13539

2021

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Generating Selective Leads for Mer Kinase InhibitorsExample of a Comprehensive Lead-Generation Strategy

Journal of medicinal chemistry, 2021-03, Vol.64 (6), p.3165-3184

2021

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Modeling Water Molecules in Protein−Ligand Docking Using GOLD

Journal of medicinal chemistry, 2005-10, Vol.48 (20), p.6504-6515

2005

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Cellularly active N-hydroxyurea FEN1 inhibitors block substrate entry to the active site

Nature chemical biology, 2016-10, Vol.12 (10), p.815

2016

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A new test set for validating predictions of protein–ligand interaction

Proteins, structure, function, and bioinformatics, 2002-12, Vol.49 (4), p.457-471

2002

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Increasing the delivery of next generation therapeutics from high throughput screening libraries

Current opinion in chemical biology, 2015-06, Vol.26, p.104-110

2015

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Post-HTS case report and structural alert: Promiscuous 4-aroyl-1,5-disubstituted-3-hydroxy-2H-pyrrol-2-one actives verified by ALARM NMR

Bioorganic & medicinal chemistry letters, 2015-11, Vol.25 (21), p.4740-4752

2015

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Discovery of novel imidazo[1,2-a]pyridines as inhibitors of the insulin-like growth factor-1 receptor tyrosine kinase

Bioorganic & medicinal chemistry letters, 2011-08, Vol.21 (16), p.4698-4701

2011

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Seven Year Itch: Pan-Assay Interference Compounds (PAINS) in 2017Utility and Limitations

PAINS in the Assay: Chemical Mechanisms of Assay Interference and Promiscuous Enzymatic Inhibition Observed during a Sulfhydryl-Scavenging HTS

Potent and Selective Inhibitors of MTH1 Probe Its Role in Cancer Cell Survival

Drugging ATR: progress in the development of specific inhibitors for the treatment of cancer

MTH1 Substrate Recognition--An Example of Specific Promiscuity

Generation of Quantum Configurational Ensembles Using Approximate Potentials

Discovery and Characterization of AZD6738, a Potent Inhibitor of Ataxia Telangiectasia Mutated and Rad3 Related (ATR) Kinase with Application as an Anticancer Agent

Structures of the human poly (ADP-ribose) glycohydrolase catalytic domain confirm catalytic mechanism and explain inhibition by ADP-HPD derivatives

Discovery of 4‑{4-[(3R)‑3-Methylmorpholin-4-yl]-6-[1-(methylsulfonyl)cyclopropyl]pyrimidin-2-yl}‑1H‑indole (AZ20): A Potent and Selective Inhibitor of ATR Protein Kinase with Monotherapy in Vivo Antitumor Activity

Targeting a Novel KRAS Binding Site: Application of One-Component Stapling of Small (5–6-mer) Peptides

Discovery of AZD9833, a Potent and Orally Bioavailable Selective Estrogen Receptor Degrader and Antagonist

Simple Size-Independent Measure of Ligand Efficiency

Beyond the Scope of Free-Wilson Analysis. 2: Can Distance Encoded R‑Group Fingerprints Provide Interpretable Nonlinear Models?

Quantification of frequent-hitter behavior based on historical high-throughput screening data

Comparing protein-ligand docking programs is difficult

Promiscuous 2‑Aminothiazoles (PrATs): A Frequent Hitting Scaffold

Optimization of an Imidazo[1,2‑a]pyridine Series to Afford Highly Selective Type I1/2 Dual Mer/Axl Kinase Inhibitors with In Vivo Efficacy

Generating Selective Leads for Mer Kinase InhibitorsExample of a Comprehensive Lead-Generation Strategy

Modeling Water Molecules in Protein−Ligand Docking Using GOLD

Discovery of a Thiadiazole–Pyridazine-Based Allosteric Glutaminase 1 Inhibitor Series That Demonstrates Oral Bioavailability and Activity in Tumor Xenograft Models

Cellularly active N-hydroxyurea FEN1 inhibitors block substrate entry to the active site

A new test set for validating predictions of protein–ligand interaction

Increasing the delivery of next generation therapeutics from high throughput screening libraries

Post-HTS case report and structural alert: Promiscuous 4-aroyl-1,5-disubstituted-3-hydroxy-2H-pyrrol-2-one actives verified by ALARM NMR

Discovery of novel imidazo[1,2-a]pyridines as inhibitors of the insulin-like growth factor-1 receptor tyrosine kinase

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