August 14, 2017 article Open access Beyond the hype: deep neural networks outperform established methods using a ChEMBL bioactivity benchmark set Journal of Cheminformatics DOI: 10.1186/s13321-017-0232-0 Full text (OA) OpenAlex Authors 0 Author list not loaded yet. Cited by 27 stored of 333 Search Sort Most cited Newest Oldest Patent citations Title Any typearticle review book-chapter conference-paper preprint dissertation book dataset other Any fieldAgricultural and Biological Sciences Arts and Humanities Biochemistry, Genetics and Molecular Biology Business, Management and Accounting Chemical Engineering Chemistry Computer Science Decision Sciences Dentistry Earth and Planetary Sciences Economics, Econometrics and Finance Energy Engineering Environmental Science Health Professions Immunology and Microbiology Materials Science Mathematics Medicine Neuroscience Nursing Pharmacology, Toxicology and Pharmaceutics Physics and Astronomy Psychology Social Sciences Veterinary Open access In silico prediction of endocrine activity 2025 Trends in Endocrinology and Metabolism review Computer Science Computational Drug Discovery Methods Open access 2 citations In Search of Beautiful Molecules: A Perspective on Generative Modeling for Drug Design 2025 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access 37 citations Toward Assay-Aware Bioactivity Model(er)s: Getting a Grip on Biological Context 2025 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access 21 citations Integrating Pharmacokinetics and Quantitative Systems Pharmacology Approaches in Generative Drug Design 2025 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access 12 citations QSPRpred: a Flexible Open-Source Quantitative Structure-Property Relationship Modelling Tool 2024 Journal of Cheminformatics article Computer Science Computational Drug Discovery Methods Open access 29 citations Excuse me, there is a mutant in my bioactivity soup!A comprehensive analysis of the genetic variability landscape of bioactivity databases and its effect on activity modelling 2024 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access 3 citations QSPRpred: a Flexible Open-Source Quantitative Structure-Property Relationship Modelling Tool 2024 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access 1 citations Artificial intelligence for natural product drug discovery 2023 Nature Reviews Drug Discovery review Computer Science Computational Drug Discovery Methods Open access 454 citations 3DDPDs: describing protein dynamics for proteochemometric bioactivity prediction. A case for (mutant) G protein-coupled receptors 2023 Journal of Cheminformatics article Computer Science Computational Drug Discovery Methods Open access 6 citations Collaborative SAR Modeling and Prospective In Vitro Validation of Oxidative Stress Activation in Human HepG2 Cells 2023 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access 3 citations Large-Scale Modeling of Sparse Protein Kinase Activity Data 2023 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access 14 citations 3DDPDs: Describing protein dynamics for proteochemometric bioactivity prediction. A case for (mutant) G protein-coupled receptors 2023 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access 1 citations Proteochemometric Modeling Identifies Chemically Diverse Norepinephrine Transporter Inhibitors 2023 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access 8 citations DrugEx v3: scaffold-constrained drug design with graph transformer-based reinforcement learning 2023 Journal of Cheminformatics article Computer Science Computational Drug Discovery Methods Open access 91 citations Large-scale modelling of sparse kinase activitydata 2023 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access 0 citations Papyrus: a large-scale curated dataset aimed at bioactivity predictions 2023 Journal of Cheminformatics article Computer Science Computational Drug Discovery Methods Open access 84 citations Pan-cancer functional analysis of somatic mutations in G protein-coupled receptors 2022 Scientific Reports article Biochemistry, Genetics and Molecular Biology Cancer Genomics and Diagnostics Open access 18 citations Hypoxia Triggers TAZ Phosphorylation in Basal A Triple Negative Breast Cancer Cells 2022 International Journal of Molecular Sciences article Biochemistry, Genetics and Molecular Biology Hippo pathway signaling and YAP/TAZ Open access 7 citations DrugEx v2: de novo design of drug molecules by Pareto-based multi-objective reinforcement learning in polypharmacology 2021 Journal of Cheminformatics article Computer Science Computational Drug Discovery Methods Open access cited by 1 patent 118 citations Papyrus - A large scale curated dataset aimed at bioactivity predictions 2021 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access 8 citations 1–20 of 27 Page 1 / 2 Next → References 0