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- [34] 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 JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2021, 61 (03) : 1412 - 1426