Papers matching “computational methods” 1,065
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Towards Foundational Models for Molecular Learning on Large-Scale Multi-Task Datasets2023 Zenodo (CERN European Organization for Nuclear Research) preprint Computer Science Computational Drug Discovery Methods Open access
Dominique Beaini, Shenyang Huang, Joao Alex Cunha, Zhiyi Li, Gabriela Moisescu-Pareja, Oleksandr Dymov, +20 more
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Correction: Scaffold‑based evaluation metrics for fair comparison of molecular generators2026 Journal of Cheminformatics erratum Computer Science Computational Drug Discovery Methods Open access
Valeriia Fil, Remco L. van den Broek, Martin Šícho, Ivan Čmelo, M. Isabel Agea, Willem Jespers, +2 more
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Multimap Targeted Free Energy Estimation: A Mechanical Embedding QM/MM Scheme For Protein-Ligand Affinities2026 Zenodo (CERN European Organization for Nuclear Research) article Computer Science Computational Drug Discovery Methods Open access
Jacques Gay, Andrea Rizzi, Shina Caroline Lynn Kamerlin, Davide Mandelli, Paolo Carloni
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Network Pharmacologic Study of Active Constituents from Wild Chrysanthemum Against Novel Coronavirus2023 Textile Bioengineering and Informatics Symposium (TBIS) conference-paper Computer Science Computational Drug Discovery Methods
Yingchen Zhang, Hongyan Wu, Zhen-Zhong Qiu, Xian-An Zhang, Xu Song, Jing-Wen Cheng, +2 more
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Data underlying the article: 3DDPDs: Describing protein dynamics for proteochemometric bioactivity prediction. A case for (mutant) G protein-coupled receptors2023 Zenodo (CERN European Organization for Nuclear Research) dataset Computer Science Computational Drug Discovery Methods Open access
Marina Gorostiola González, Remco L. van den Broek, Magdalini Chatzopoulou, Willem Jespers, Adriaan P. IJzerman, Laura H. Heitman, +1 more
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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
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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
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Accompanying data - UnCorrupt SMILES: a novel approach to de novo design2022 Zenodo (CERN European Organization for Nuclear Research) dataset Computer Science Computational Drug Discovery Methods Open access
Linde Schoenmaker, Olivier J.M. Béquignong, Willem Jespers, Gerard J. P. van Westen
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Reproduction package: Network-based prioritisation versus a phenotype-based comparator for drug repurposing in Alzheimer's disease (NeDRex) (v2: sensitivity analysis, external validation, Table 3)0citations
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Cover Picture: Proteomic Atomics Reveals a Distinctive Uracil‐5‐Methyltransferase (Mol. Inf. 5/2020)2020 Molecular Informatics article Computer Science Computational Drug Discovery Methods Open access
Subrata Pramanik, Manisha Thaker, Ananda Gopu Perumal, Rajasekaran Ekambaram, Naresh Poondla, Markus R. Schmidt, +3 more
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Data underlying the article: 3DDPDs: Describing protein dynamics for proteochemometric bioactivity prediction. A case for (mutant) G protein-coupled receptors2023 Zenodo (CERN European Organization for Nuclear Research) dataset Computer Science Computational Drug Discovery Methods Open access
Marina Gorostiola González, Remco L. van den Broek, Magdalini Chatzopoulou, Willem Jespers, Adriaan P. IJzerman, Laura H. Heitman, +1 more
0citations