Solubility Prediction of Different Forms of Pharmaceuticals in Single and Mixed Solvents Using Symmetric Electrolyte Nonrandom Two-Liquid Segment Activity Coefficient Model
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DOI: 10.1021/acs.iecr.8b04268
Abstract: An improved framework has been developed for solubility prediction of different forms of a medium-sized antibiotic (i.e., nonelectrolyte, electrolyte, and solvate) in single and mixed solvents using a symmetrically reformulated electrolyte nonrandom two-liquid segment activity… read more here.
Keywords: solubility prediction; model; methodology; segment ... See more keywords
Evaluation of Deep Learning Architectures for Aqueous Solubility Prediction
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DOI: 10.1021/acsomega.2c00642
Abstract: Determining the aqueous solubility of molecules is a vital step in many pharmaceutical, environmental, and energy storage applications. Despite efforts made over decades, there are still challenges associated with developing a solubility prediction model with… read more here.
Keywords: solubility prediction; solubility; prediction; aqueous solubility ... See more keywords
Attention-Based Graph Neural Network for Molecular Solubility Prediction
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DOI: 10.1021/acsomega.2c06702
Abstract: Drug discovery (DD) research is aimed at the discovery of new medications. Solubility is an important physicochemical property in drug development. Active pharmaceutical ingredients (APIs) are essential substances for high drug efficacy. During DD research,… read more here.
Keywords: network; solubility prediction; solubility; attention ... See more keywords