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Novel Physics-Based Ensemble Modeling Approach That Utilizes 3D Molecular Conformation and Packing to Access Aqueous Thermodynamic Solubility: A Case Study of Orally Available Bromodomain and Extraterminal Domain Inhibitor Lead Optimization Series.
J Chem Inf Model
; 61(3): 1412-1426, 2021 03 22.
Artículo
en Inglés
| MEDLINE | ID: mdl-33661005
2.
Free Energy Perturbation Approach for Accurate Crystalline Aqueous Solubility Predictions.
J Med Chem
; 66(23): 15883-15893, 2023 12 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-38016916
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