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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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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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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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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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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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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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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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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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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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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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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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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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Comprehensive structure-activity-relationship of azaindoles as highly potent FLT3 inhibitors

Bioorganic & medicinal chemistry, 2019-03, Vol.27 (5), p.692-699

2019

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Application of portfolio optimization to drug discovery

Information sciences, 2019-02, Vol.475, p.29-43

2019

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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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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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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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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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Structure-Affinity Relationships and Structure-Kinetics Relationships of Pyrido[2,1-f]purine-2,4-dione Derivatives as Human Adenosine A 3 Receptor Antagonists

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

2017

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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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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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A covalent antagonist for the human adenosine A2A receptor

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

2017

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A covalent antagonist for the human adenosine A 2A receptor

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

2017

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Synthesis and evaluation of N-substituted 2-amino-4,5-diarylpyrimidines as selective adenosine A 1 receptor antagonists

European journal of medicinal chemistry, 2017-01, Vol.125, p.586

2017

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Synthesis and evaluation of N-substituted 2-amino-4,5-diarylpyrimidines as selective adenosine A1 receptor antagonists

European journal of medicinal chemistry, 2017-01, Vol.125, p.586-602

2017

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

Large-Scale Modeling of Sparse Protein Kinase Activity Data

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

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

Accurate Prediction of GPCR Ligand Binding Affinity with Free Energy Perturbation

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

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

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

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

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

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

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

Comprehensive structure-activity-relationship of azaindoles as highly potent FLT3 inhibitors

Application of portfolio optimization to drug discovery

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

Intracellular Receptor Modulation: Novel Approach to Target GPCRs

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

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

Structure-Affinity Relationships and Structure-Kinetics Relationships of Pyrido[2,1-f]purine-2,4-dione Derivatives as Human Adenosine A 3 Receptor Antagonists

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

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

A covalent antagonist for the human adenosine A2A receptor

A covalent antagonist for the human adenosine A 2A receptor

Synthesis and evaluation of N-substituted 2-amino-4,5-diarylpyrimidines as selective adenosine A 1 receptor antagonists

Synthesis and evaluation of N-substituted 2-amino-4,5-diarylpyrimidines as selective adenosine A1 receptor antagonists

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