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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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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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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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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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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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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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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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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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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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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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Domains for activation and inactivation in G protein-coupled receptors – A mutational analysis of constitutive activity of the adenosine A2B receptor

Biochemical pharmacology, 2014-11, Vol.92 (2), p.348-357

2014

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A yeast screening method to decipher the interaction between the adenosine A2B receptor and the C-terminus of different G protein α-subunits

Purinergic signalling, 2014-09, Vol.10 (3), p.441-453

2014

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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

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

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

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

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

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

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

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

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

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

Domains for activation and inactivation in G protein-coupled receptors – A mutational analysis of constitutive activity of the adenosine A2B receptor

A yeast screening method to decipher the interaction between the adenosine A2B receptor and the C-terminus of different G protein α-subunits

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