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Beyond the hype: deep neural networks outperform established methods using a ChEMBL bioactivity benchmark set

Journal of cheminformatics, 2017-08, Vol.9 (1), p.45-45, Article 45

2017

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Chemical genetics strategy to profile kinase target engagement reveals role of FES in neutrophil phagocytosis

Nature communications, 2020-06, Vol.11 (1), p.3216-3216, Article 3216

2020

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Predicting Binding Affinities for GPCR Ligands Using Free-Energy Perturbation

ACS omega, 2016-08, Vol.1 (2), p.293-304

2016

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Enhancing Hit Discovery in Virtual Screening through Absolute Protein–Ligand Binding Free-Energy Calculations

Journal of chemical information and modeling, 2023-05, Vol.63 (10), p.3171-3185

2023

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Relative Binding Free Energy Calculations Applied to Protein Homology Models

Journal of chemical information and modeling, 2016-12, Vol.56 (12), p.2388-2400

2016

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Intracellular Receptor Modulation: Novel Approach to Target GPCRs

Trends in pharmacological sciences (Regular ed.), 2018-06, Vol.39 (6), p.547-559

2018

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Accurate Prediction of GPCR Ligand Binding Affinity with Free Energy Perturbation

Journal of chemical information and modeling, 2020-11, Vol.60 (11), p.5563-5579

2020

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Development of Covalent Ligands for G Protein-Coupled Receptors: A Case for the Human Adenosine A3 Receptor

Journal of medicinal chemistry, 2019-04, Vol.62 (7), p.3539-3552

2019

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Large-Scale Modeling of Sparse Protein Kinase Activity Data

Journal of chemical information and modeling, 2023-06, Vol.63 (12), p.3688-3696

2023

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Sodium ion binding pocket mutations and adenosine A2A receptor function

Molecular pharmacology, 2015-02, Vol.87 (2), p.305-313

2015

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Drug Discovery Maps, a Machine Learning Model That Visualizes and Predicts Kinome–Inhibitor Interaction Landscapes

Journal of chemical information and modeling, 2019-03, Vol.59 (3), p.1221-1229

2019

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Collaborative SAR Modeling and Prospective In Vitro Validation of Oxidative Stress Activation in Human HepG2 Cells

Journal of chemical information and modeling, 2023-09, Vol.63 (17), p.5433-5445

2023

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Scanning mutagenesis in a yeast system delineates the role of the NPxxY(x)(5,6)F motif and helix 8 of the adenosine A(2B) receptor in G protein coupling

Biochemical pharmacology, 2015-06, Vol.95 (4), p.290

2015

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Synthesis and Pharmacological Evaluation of Triazolopyrimidinone Derivatives as Noncompetitive, Intracellular Antagonists for CC Chemokine Receptors 2 and 5

Journal of medicinal chemistry, 2019-12, Vol.62 (24), p.11035-11053

2019

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Getting from A to B—exploring the activation motifs of the class B adhesion G protein‐coupled receptor subfamily G member 4/GPR112

The FASEB journal, 2016-05, Vol.30 (5), p.1836-1848

2016

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Selecting an Optimal Number of Binding Site Waters To Improve Virtual Screening Enrichments Against the Adenosine A2A Receptor

Journal of chemical information and modeling, 2014-06, Vol.54 (6), p.1737-1746

2014

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Polypharmacology modelling using proteochemometrics (PCM): recent methodological developments, applications to target families, and future prospects

MedChemComm, 2015-01, Vol.6 (1), p.24-5

2015

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Structure–Affinity Relationships and Structure–Kinetics Relationships of Pyrido[2,1‑f]purine-2,4-dione Derivatives as Human Adenosine A3 Receptor Antagonists

Journal of medicinal chemistry, 2017-09, Vol.60 (17), p.7555-7568

2017

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Pyrrolone Derivatives as Intracellular Allosteric Modulators for Chemokine Receptors: Selective and Dual-Targeting Inhibitors of CC Chemokine Receptors 1 and 2

Journal of medicinal chemistry, 2018-10, Vol.61 (20), p.9146-9161

2018

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Structure-kinetics relationships of Capadenoson derivatives as adenosine A1 receptor agonists

European journal of medicinal chemistry, 2015-08, Vol.101, p.681-691

2015

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Successive Statistical and Structure-Based Modeling to Identify Chemically Novel Kinase Inhibitors

Journal of chemical information and modeling, 2020-09, Vol.60 (9), p.4283-4295

2020

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Discovery and mapping of an intracellular antagonist binding site at the chemokine receptor CCR2

Molecular pharmacology, 2014-10, Vol.86 (4), p.358-368

2014

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5′-Substituted Amiloride Derivatives as Allosteric Modulators Binding in the Sodium Ion Pocket of the Adenosine A2A Receptor

Journal of medicinal chemistry, 2016-05, Vol.59 (10), p.4769-4777

2016

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Removal of Human Ether-à-go-go Related Gene (hERG) K+ Channel Affinity through Rigidity: A Case of Clofilium Analogues

Journal of medicinal chemistry, 2013-12, Vol.56 (23), p.9427-9440

2013

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Kinetics of human cannabinoid 1 (CB1) receptor antagonists: Structure-kinetics relationships (SKR) and implications for insurmountable antagonism

Biochemical pharmacology, 2018-05, Vol.151, p.166-179

2018

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Beyond the hype: deep neural networks outperform established methods using a ChEMBL bioactivity benchmark set

Chemical genetics strategy to profile kinase target engagement reveals role of FES in neutrophil phagocytosis

Predicting Binding Affinities for GPCR Ligands Using Free-Energy Perturbation

Enhancing Hit Discovery in Virtual Screening through Absolute Protein–Ligand Binding Free-Energy Calculations

Relative Binding Free Energy Calculations Applied to Protein Homology Models

Intracellular Receptor Modulation: Novel Approach to Target GPCRs

Accurate Prediction of GPCR Ligand Binding Affinity with Free Energy Perturbation

Development of Covalent Ligands for G Protein-Coupled Receptors: A Case for the Human Adenosine A3 Receptor

Large-Scale Modeling of Sparse Protein Kinase Activity Data

Sodium ion binding pocket mutations and adenosine A2A receptor function

Drug Discovery Maps, a Machine Learning Model That Visualizes and Predicts Kinome–Inhibitor Interaction Landscapes

Collaborative SAR Modeling and Prospective In Vitro Validation of Oxidative Stress Activation in Human HepG2 Cells

Scanning mutagenesis in a yeast system delineates the role of the NPxxY(x)(5,6)F motif and helix 8 of the adenosine A(2B) receptor in G protein coupling

Synthesis and Pharmacological Evaluation of Triazolopyrimidinone Derivatives as Noncompetitive, Intracellular Antagonists for CC Chemokine Receptors 2 and 5

Getting from A to B—exploring the activation motifs of the class B adhesion G protein‐coupled receptor subfamily G member 4/GPR112

Selecting an Optimal Number of Binding Site Waters To Improve Virtual Screening Enrichments Against the Adenosine A2A Receptor

Polypharmacology modelling using proteochemometrics (PCM): recent methodological developments, applications to target families, and future prospects

Structure–Affinity Relationships and Structure–Kinetics Relationships of Pyrido[2,1‑f]purine-2,4-dione Derivatives as Human Adenosine A3 Receptor Antagonists

Pyrrolone Derivatives as Intracellular Allosteric Modulators for Chemokine Receptors: Selective and Dual-Targeting Inhibitors of CC Chemokine Receptors 1 and 2

Structure-kinetics relationships of Capadenoson derivatives as adenosine A1 receptor agonists

Successive Statistical and Structure-Based Modeling to Identify Chemically Novel Kinase Inhibitors

Discovery and mapping of an intracellular antagonist binding site at the chemokine receptor CCR2

5′-Substituted Amiloride Derivatives as Allosteric Modulators Binding in the Sodium Ion Pocket of the Adenosine A2A Receptor

Removal of Human Ether-à-go-go Related Gene (hERG) K+ Channel Affinity through Rigidity: A Case of Clofilium Analogues

Kinetics of human cannabinoid 1 (CB1) receptor antagonists: Structure-kinetics relationships (SKR) and implications for insurmountable antagonism

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