Papers matching “computational methods” 4,837
Not finding it? Sign in to also search OpenAlex live.
-
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
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 -
Refining Ligand Poses in RNA/Ligand Complexes of Pharmaceutical Relevance: A Perspective by QM/MM Simulations and NMR Measurements2025 The Journal of Physical Chemistry Letters article Pharmacology, Toxicology and Pharmaceutics Computational Drug Discovery Methods Open access
Manuel Röck, Thomas Magauer, Davide Mandelli, Jörg Bernhard Schulz, Martin Tollinger
0citations -
Structural determinants of Mac1 inhibition: Lessons from ligand binding patterns2026 International Journal of Biological Macromolecules article Pharmacology, Toxicology and Pharmaceutics Computational Drug Discovery Methods Open access
Verena Weber, Sarah Knapp, Patricia Korn, Bernhard Lüscher, Giulia Rossetti
0citations