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Computational Drug Discovery Methods Sign in to save
267
Aachen papers (primary topic)
363
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Papers 267
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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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Anticancer Potential of Colebrookea oppositifolia Flower Extract Against Breast and Prostate Cancer: An Integrated LC-MS, Network Pharmacology, Molecular Dynamics, PCA, and MM-GBSA Approach
Ranbir Yadav, Fatima Iftikhar Shah, Asad Abbas, Ralf Weiskirchen, Prabhat Jha, Anita Tiwari, +5 more
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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
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