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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.
Hong RS, Mattei A, Sheikh AY, Bhardwaj RM, Bellucci MA, McDaniel KF, Pierce MO, Sun G, Li S, Wang L, Mondal S, Ji J, Borchardt TB. Hong RS, et al. Among authors: li s. J Chem Inf Model. 2021 Mar 22;61(3):1412-1426. doi: 10.1021/acs.jcim.0c01410. Epub 2021 Mar 4. J Chem Inf Model. 2021. PMID: 33661005
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