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CAPRICHO: Interpretable Quality Flagging and Flexible ChEMBL Bioactivity Curation for QSAR Modeling2026 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access
David Alencar Araripe, Srijit Seal, Olivier J. M. Béquignon, Gerard J. P. van Westen
0citations -
Annotation of Allosteric Compounds to Enhance Bioactivity Modeling for Class A GPCRs2020 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access
Lindsey Burggraaff, Amber van Veen, Chi Chung Lam, Herman van Vlijmen, Adriaan P. IJzerman, Gerard J. P. van Westen
10citations -
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
Marina Gorostiola González, Olivier J. M. Béquignon, Emma J. Manners, Anna Gaulton, Prudence Mutowo, Elisabeth Dawson, +5 more
3citations -
QSAR-derived affinity fingerprints (part 1): fingerprint construction and modeling performance for similarity searching, bioactivity classification and scaffold hopping2020 Journal of Cheminformatics article Computer Science Computational Drug Discovery Methods Open access
Ctibor Škuta, Isidro Cortés‐Ciriano, Wim Dehaen, Gerard J. P. van Westen, Igor V. Tetko, Andreas Bender, +1 more
50citations -
Toward Assay-Aware Bioactivity Model(er)s: Getting a Grip on Biological Context2025 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access
Linde Schoenmaker, Enzo G. Sastrokarijo, Laura H. Heitman, Joost B. Beltman, Willem Jespers, Gerard J. P. van Westen
21citations -
Accompanying data - Papyrus - A large scale curated dataset aimed at bioactivity predictions2022 Zenodo (CERN European Organization for Nuclear Research) dataset Computer Science Computational Drug Discovery Methods Open access
Olivier J. M. Béquignon, Brandon J. Bongers, Willem Jespers, Adriaan P. IJzerman, Bob van de Water, Gerard J. P. van Westen
3citations -
PCAM: proteochemometric assay-aware modeling for robust bioactivity estimation and uncertainty quantification2026 Journal of Cheminformatics article Computer Science Computational Drug Discovery Methods Open access
Bola Khalil, David Alencar Araripe, Linde Schoenmaker, Natalia Dyubankova, Herman van Vlijmen, Gerard J. P. van Westen
0citations -
Accompanying data - Papyrus - A large scale curated dataset aimed at bioactivity predictions2024 Zenodo (CERN European Organization for Nuclear Research) dataset Computer Science Computational Drug Discovery Methods Open access
Olivier J. M. Béquignon, Brandon J. Bongers, Willem Jespers, Adriaan P. IJzerman, Bob van de Water, Gerard J. P. van Westen
0citations -
Accompanying data - Papyrus - A large scale curated dataset aimed at bioactivity predictions2022 Zenodo (CERN European Organization for Nuclear Research) dataset Computer Science Computational Drug Discovery Methods Open access
Olivier J. M. Béquignon, Brandon J. Bongers, Willem Jespers, Adriaan P. IJzerman, Bob van de Water, Gerard J. P. van Westen
0citations -
A broad kinase inhibitor library live cell imaging screen using liver, kidney and cardiac hiPSC-ICAM1-eGFP reporter lineages identifies liabilities for TNFα pathway modulation2025 Archives of Toxicology article Computer Science Computational Drug Discovery Methods Open access
Matthijs Vlasveld, Linda van den Berk, Janet Piñero, Palle Steen Helmke, Gerhard Franz Ecker, Rob Van Rossom, +5 more
1citations
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