Papers matching “atomic and molecular data” 7
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Atomic and Molecular Databases Open Science for a sustainable world2022 Proceedings of the International Astronomical Union article Computer Science Research Data Management Practices Open access
Marie-Lise Dubernet, G. Bruce Berriman, P. S. Barklem, K. Choi, Iouli E. Gordon, Christian Hill, +9 more
1citations -
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 -
MetalDock: an open access docking tool for easy and reproducible docking of metal complexes2023 Zenodo (CERN European Organization for Nuclear Research) article Computer Science Computational Drug Discovery Methods Open access
Matthijs L. A. Hakkennes, Francesco Buda, Sylvestre A. Bonnet
0citations -
Atom-anchored LLMs speak Chemistry: A Retrosynthesis Demonstration2025 arXiv (Cornell University) preprint Computer Science Computational Drug Discovery Methods Open access
Alan Kai Hassen, Andrius Bernatavicius, Antonius P. A. Janssen, Mike Preuß, Gerard J. P. van Westen, Djork-Arné Clevert
0citations
7 results