-
Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses2022 Journal of the American Chemical Society article Computer Science Computational Drug Discovery Methods Open access cited by 15 patents
Andreas Luttens, Hjalmar Gullberg, Eldar Abdurakhmanov, Duy Duc Vo, Dario Akaberi, V. Talibov, +19 more
253citations -
Predicting patient response with models trained on cell lines and patient-derived xenografts by nonlinear transfer learning2021 Proceedings of the National Academy of Sciences article Computer Science Computational Drug Discovery Methods Open access
Soufiane M. C. Mourragui, Marco Loog, Daniël J. Vis, Kat S Moore, Anna G. Manjón, Mark A. van de Wiel, +2 more
42citations -
Designed nanomolar small-molecule inhibitors of Ena/VASP EVH1 interaction impair invasion and extravasation of breast cancer cells2020 Proceedings of the National Academy of Sciences article Computer Science Computational Drug Discovery Methods Open access cited by 2 patents
Matthias Barone, Slim Chiha, Jiang Ren, Dominik Albat, Arne Soicke, Stephan Dohmen, +16 more
38citations -
QSPRpred: a Flexible Open-Source Quantitative Structure-Property Relationship Modelling Tool2024 Journal of Cheminformatics article Computer Science Computational Drug Discovery Methods Open access
Helle W. van den Maagdenberg, Martin Šícho, David Alencar Araripe, Sohvi Luukkonen, Linde Schoenmaker, Michiel Jespers, +7 more
29citations -
Navigating the complexities of docking tools with nicotinic receptors and acetylcholine binding proteins in the realm of neonicotinoids2024 Ecotoxicology and Environmental Safety article Computer Science Computational Drug Discovery Methods Open access
Zakaria Bouchouireb, Damien Olivier‐Jimenez, Titouan Jaunet‐Lahary, Steeve Hervé Thany, Jean‐Yves Le Questel
14citations -
Predicting clinical drug response from model systems by non-linear subspace-based transfer learning2020 bioRxiv (Cold Spring Harbor Laboratory) preprint Computer Science Computational Drug Discovery Methods Open access
Soufiane M. C. Mourragui, Marco Loog, Daniël J. Vis, Kat S Moore, Anna G. Manjón, Mark A. van de Wiel, +2 more
9citations -
Toward target 2035: EUbOPEN - a public–private partnership to enable & unlock biology in the open2024 RSC Medicinal Chemistry article Computer Science Computational Drug Discovery Methods Open access
Claudia Tredup, Suzanne Z. Ackloo, Hartmut Beck, Peter J. Brown, Alex N. Bullock, Alessio Ciulli, +28 more
6citations -
IMI European Lead Factory — democratizing access to high-throughput screening2021 Nature Reviews Drug Discovery article Computer Science Computational Drug Discovery Methods Open access
Philip S. Jones, Sylviane Boucharens, Stuart P. McElroy, Angus J. Morrison, Saman Honarnejad, Stan van Boeckel, +58 more
4citations -
Drug combination prediction for cancer treatment using disease-specific drug response profiles and single-cell transcriptional signatures2022 bioRxiv (Cold Spring Harbor Laboratory) preprint Computer Science Computational Drug Discovery Methods Open access
Daniel Osorio, Parastoo Shahrouzi, Xavier Tekpli, Vessela Nedelcheva Kristensen, Marieke L. Kuijjer
4citations -
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 -
Ontology pre-training improves machine learning-based predictions for metabolites2025 bioRxiv (Cold Spring Harbor Laboratory) preprint Computer Science Computational Drug Discovery Methods Open access
Charlotte Tumescheit, Martin Glauer, Simon Flügel, Martin F. Larralde, Fabian Neuhaus, Till Mossakowski, +1 more
0citations -
Knowledge Graphs and Explainable Artificial Intelligence (AI) for Drug Repurposing on Rare Diseases2026 Neurosymbolic Artificial Intelligence article Computer Science Computational Drug Discovery Methods Open access
Pablo Perdomo-Quinteiro, Katherine Wolstencroft, Marco Roos, Núria Queralt-Rosiñach
0citations -
Data and code supporting: From Phenotypic Screening to Target and Compound Prioritization for Autosomal Dominant Polycystic Kidney Disease2026 Zenodo (CERN European Organization for Nuclear Research) dataset Computer Science Computational Drug Discovery Methods Open access
David Alencar Araripe, Margarita Iljin, Hester Bange, Leo Price, Rongfang Liu, Daan van der Es, +3 more
0citations -
Data and code supporting: From Phenotypic Screening to Target and Compound Prioritization for Autosomal Dominant Polycystic Kidney Disease2026 Zenodo (CERN European Organization for Nuclear Research) dataset Computer Science Computational Drug Discovery Methods Open access
David Alencar Araripe, Margarita Iljin, Hester Bange, Leo Price, Rongfang Liu, Daan van der Es, +3 more
0citations
23 results