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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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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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Multitask machine learning models for predicting lipophilicity (logP) in the SAMPL7 challenge

Journal of computer-aided molecular design, 2021-08, Vol.35 (8), p.901-909

2021

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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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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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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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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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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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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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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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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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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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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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In search of novel ligands using a structure-based approach: a case study on the adenosine A2A receptor

Journal of computer-aided molecular design, 2016-10, Vol.30 (10), p.863-874

2016

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Development of Covalent Ligands for G Protein-Coupled Receptors: A Case for the Human Adenosine A 3 Receptor

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

2019

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Structure–Affinity Relationships and Structure–Kinetic Relationships of 1,2-Diarylimidazol-4-carboxamide Derivatives as Human Cannabinoid 1 Receptor Antagonists

Journal of medicinal chemistry, 2017-12, Vol.60 (23), p.9545-9564

2017

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A covalent antagonist for the human adenosine A2A receptor

Purinergic signalling, 2017-06, Vol.13 (2), p.191-201

2017

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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

Accurate Prediction of GPCR Ligand Binding Affinity with Free Energy Perturbation

Multitask machine learning models for predicting lipophilicity (logP) in the SAMPL7 challenge

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

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

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

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

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

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

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

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

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

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

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

In search of novel ligands using a structure-based approach: a case study on the adenosine A2A receptor

Development of Covalent Ligands for G Protein-Coupled Receptors: A Case for the Human Adenosine A 3 Receptor

Structure–Affinity Relationships and Structure–Kinetic Relationships of 1,2-Diarylimidazol-4-carboxamide Derivatives as Human Cannabinoid 1 Receptor Antagonists

A covalent antagonist for the human adenosine A2A receptor

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