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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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An exploration strategy improves the diversity of de novo ligands using deep reinforcement learning: a case for the adenosine A2A receptor

Journal of cheminformatics, 2019-05, Vol.11 (1), p.1-16, Article 35

2019

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DrugEx v2: de novo design of drug molecules by Pareto-based multi-objective reinforcement learning in polypharmacology

Journal of cheminformatics, 2021-11, Vol.13 (1), p.85-85, Article 85

2021

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Computational Characterization of Membrane Proteins as Anticancer Targets: Current Challenges and Opportunities

International journal of molecular sciences, 2024-04, Vol.25 (7), p.3698

2024

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Improved large-scale prediction of growth inhibition patterns using the NCI60 cancer cell line panel

Bioinformatics, 2016-01, Vol.32 (1), p.85-95

2016

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Quantitative prediction of selectivity between the A1 and A2A adenosine receptors

Journal of cheminformatics, 2020-05, Vol.12 (1), p.1-16, Article 33

2020

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Which compound to select in lead optimization? Prospectively validated proteochemometric models guide preclinical development

PloS one, 2011-11, Vol.6 (11), p.e27518-e27518

2011

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Reduced hepatitis B and D viral entry using clinically applied drugs as novel inhibitors of the bile acid transporter NTCP

Scientific reports, 2017-11, Vol.7 (1), p.15307-13, Article 15307

2017

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DrugEx v3: scaffold-constrained drug design with graph transformer-based reinforcement learning

Journal of cheminformatics, 2023-02, Vol.15 (1), p.24-24, Article 24

2023

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Identification of novel small molecule inhibitors for solute carrier SGLT1 using proteochemometric modeling

Journal of cheminformatics, 2019-02, Vol.11 (1), p.15-10, Article 15

2019

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CalcAMP: A New Machine Learning Model for the Accurate Prediction of Antimicrobial Activity of Peptides

Antibiotics (Basel), 2023-04, Vol.12 (4), p.725

2023

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Identification of V6.51L as a selectivity hotspot in stereoselective A2B adenosine receptor antagonist recognition

Scientific reports, 2021-07, Vol.11 (1), p.14171-14171, Article 14171

2021

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Cancer-Associated Mutations of the Adenosine A2A Receptor Have Diverse Influences on Ligand Binding and Receptor Functions

Molecules (Basel, Switzerland), 2022-07, Vol.27 (15), p.4676

2022

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A multiple classifier system identifies novel cannabinoid CB2 receptor ligands

Journal of cheminformatics, 2019-11, Vol.11 (1), p.66-14, Article 66

2019

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Cancer-Related Somatic Mutations in Transmembrane Helices Alter Adenosine A1 Receptor Pharmacology

Molecules (Basel, Switzerland), 2022-06, Vol.27 (12), p.3742

2022

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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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Deciphering conformational selectivity in the A2A adenosine G protein-coupled receptor by free energy simulations

PLoS computational biology, 2021-11, Vol.17 (11), p.e1009152-e1009152

2021

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UnCorrupt SMILES: a novel approach to de novo design

Journal of cheminformatics, 2023-02, Vol.15 (1), p.22-22, Article 22

2023

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The association between body temperature and electrocardiographic parameters in normothermic healthy volunteers

Pacing and clinical electrophysiology, 2021-01, Vol.44 (1), p.44-53

2021

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Advances and Challenges in Computational Target Prediction

Journal of chemical information and modeling, 2019-05, Vol.59 (5), p.1728-1742

2019

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Significantly improved HIV inhibitor efficacy prediction employing proteochemometric models generated from antivirogram data

PLoS computational biology, 2013-02, Vol.9 (2), p.e1002899-e1002899

2013

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Computational Approaches for De Novo Drug Design: Past, Present, and Future

Methods in molecular biology (Clifton, N.J.), 2021-01, Vol.2190, p.139

2021

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3DDPDs: describing protein dynamics for proteochemometric bioactivity prediction. A case for (mutant) G protein-coupled receptors

Journal of cheminformatics, 2023-08, Vol.15 (1), p.74-74, Article 74

2023

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Potent Inhibition of Nicotinamide N‑Methyltransferase by Alkene-Linked Bisubstrate Mimics Bearing Electron Deficient Aromatics

Journal of medicinal chemistry, 2021-09, Vol.64 (17), p.12938-12963

2021

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Chemical, target, and bioactive properties of allosteric modulation

PLoS computational biology, 2014-04, Vol.10 (4), p.e1003559-e1003559

2014

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

An exploration strategy improves the diversity of de novo ligands using deep reinforcement learning: a case for the adenosine A2A receptor

DrugEx v2: de novo design of drug molecules by Pareto-based multi-objective reinforcement learning in polypharmacology

Computational Characterization of Membrane Proteins as Anticancer Targets: Current Challenges and Opportunities

Improved large-scale prediction of growth inhibition patterns using the NCI60 cancer cell line panel

Quantitative prediction of selectivity between the A1 and A2A adenosine receptors

Which compound to select in lead optimization? Prospectively validated proteochemometric models guide preclinical development

Reduced hepatitis B and D viral entry using clinically applied drugs as novel inhibitors of the bile acid transporter NTCP

DrugEx v3: scaffold-constrained drug design with graph transformer-based reinforcement learning

Identification of novel small molecule inhibitors for solute carrier SGLT1 using proteochemometric modeling

CalcAMP: A New Machine Learning Model for the Accurate Prediction of Antimicrobial Activity of Peptides

Identification of V6.51L as a selectivity hotspot in stereoselective A2B adenosine receptor antagonist recognition

Cancer-Associated Mutations of the Adenosine A2A Receptor Have Diverse Influences on Ligand Binding and Receptor Functions

A multiple classifier system identifies novel cannabinoid CB2 receptor ligands

Cancer-Related Somatic Mutations in Transmembrane Helices Alter Adenosine A1 Receptor Pharmacology

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

Deciphering conformational selectivity in the A2A adenosine G protein-coupled receptor by free energy simulations

UnCorrupt SMILES: a novel approach to de novo design

The association between body temperature and electrocardiographic parameters in normothermic healthy volunteers

Advances and Challenges in Computational Target Prediction

Significantly improved HIV inhibitor efficacy prediction employing proteochemometric models generated from antivirogram data

Computational Approaches for De Novo Drug Design: Past, Present, and Future

3DDPDs: describing protein dynamics for proteochemometric bioactivity prediction. A case for (mutant) G protein-coupled receptors

Potent Inhibition of Nicotinamide N‑Methyltransferase by Alkene-Linked Bisubstrate Mimics Bearing Electron Deficient Aromatics

Chemical, target, and bioactive properties of allosteric modulation

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