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IMERGE-FEP: Improving Relative Free Energy Calculation Convergence with Chemical Intermediates2025 The Journal of Physical Chemistry B article Computer Science Computational Drug Discovery Methods Open access
Linde Schoenmaker, Daan A. Jiskoot, Jenke Scheen, Evien Cheng, Vytautas Gapsys, David F. Hahn, +4 more
3citations -
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
0citations
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