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SMPLIP-Score: predicting ligand binding affinity from simple …
WebDec 10, 2024 · We present results on the extent to which physics-based simulation (exemplified by FEP +) and focused machine learning (exemplified by QuanSA) are complementary for ligand affinity prediction.For both methods, predictions of activity for LFA-1 inhibitors from a medicinal chemistry lead optimization project were accurate … WebMay 11, 2024 · Molecular dynamics-based approaches to calculate absolute protein–ligand binding free energy often rely on equilibrium free energy perturbation (FEP) protocols. Here, the authors study ligands ... sharepoint avans login
Member FAQs - BCBS FEP Vision
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