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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 -
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 -
Prediction of Sustainability Related Properties: Data Science Methods with Incorporated Prior Knowledge2020 Computer-aided chemical engineering/Computer aided chemical engineering book-chapter Computer Science Computational Drug Discovery Methods
Gulnara Shavalieva, Pietro Postacchini, Stavros Papadokonstantakis
0citations -
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
0citations -
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
0citations -
Integrating the biodiversity genomics continuum: harmonising data from barcodes to reference genomes2026 Research Ideas and Outcomes article Computer Science Research Data Management Practices Open access
Katharina F. Heil, Tyler Alioto, Astrid Böhne, Tom Brown, Physilia Chua, Christian de Guttry, +14 more
2citations -
Towards Foundational Models for Molecular Learning on Large-Scale Multi-Task Datasets2023 arXiv (Cornell University) preprint Computer Science Computational Drug Discovery Methods Open access
Dominique Beaini, Shenyang Huang, Joao Alex Cunha, Gabriela Moisescu-Pareja, Oleksandr Dymov, Samuel Maddrell-Mander, +26 more
6citations -
Towards Foundational Models for Molecular Learning on Large-Scale Multi-Task Datasets (Ultra Large Dataset)2023 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
0citations -
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
0citations -
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, +19 more
0citations -
Towards Foundational Models for Molecular Learning on Large-Scale Multi-Task Datasets (Ultra Large Dataset)2023 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
0citations -
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
0citations -
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
0citations -
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
0citations -
Reproducibility Archive for Explainable Machine Learning Integrating Quantum Mechanical Descriptors and Matched Molecular Pair Analysis for Scaffold-Generalizable Discovery of Soluble Epoxide Hydrolase Inhibitors.2026 Zenodo (CERN European Organization for Nuclear Research) dataset Computer Science Computational Drug Discovery Methods Open access
Dileep Kumar, Ajwin Joseph Martin, Maria Grishina, Mohd Shahbaaz
0citations -
Reproducibility Archive for Explainable Machine Learning Integrating Quantum Mechanical Descriptors and Matched Molecular Pair Analysis for Scaffold-Generalizable Discovery of Soluble Epoxide Hydrolase Inhibitors.2026 Zenodo (CERN European Organization for Nuclear Research) dataset Computer Science Computational Drug Discovery Methods Open access
Dileep Kumar, Ajwin Joseph Martin, Maria Grishina, Mohd Shahbaaz
0citations -
Interpretable deep learning model to predict the molecular classification of endometrial cancer from haematoxylin and eosin-stained whole-slide images: a combined analysis of the PORTEC randomised trials and clinical cohorts
Sarah Volinsky-Fremond, Sonali Andani, Jurriaan Barkey Wolf, Jouke Dijkstra, Sinead Melsbach, Jan J. Jobsen, +18 more
134citations