Evaluation of Deep Learning Architectures for Aqueous Solubility Prediction. [PDF]
ACS Omega, 2022 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
Panapitiya G +6 more
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Boosting the predictive performance with aqueous solubility dataset curation. [PDF]
Sci Data, 2022 Intrinsic solubility is a critical property in pharmaceutical industry that impacts in-vivo bioavailability of small molecule drugs. However, solubility prediction with Artificial Intelligence(AI) are facing insufficient data, poor data quality, and no ...
Meng J +7 more
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SolTranNet-A Machine Learning Tool for Fast Aqueous Solubility Prediction. [PDF]
J Chem Inf Model, 2021 While accurate prediction of aqueous solubility remains a challenge in drug discovery, machine learning (ML) approaches have become increasingly popular for this task.
Francoeur PG, Koes DR.
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Intrinsic Aqueous Solubility: Mechanistically Transparent Data-Driven Modeling of Drug Substances [PDF]
Pharmaceutics, 2022 Intrinsic aqueous solubility is a foundational property for understanding the chemical, technological, pharmaceutical, and environmental behavior of drug substances.
Mare Oja +3 more
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ADMET and DMPK, 2020 In-silico prediction of aqueous solubility plays an important role during the drug discovery and development processes. For many years, the limited performance of in-silico solubility models has been attributed to the lack of high-quality solubility data
Gabriela Falcón-Cano +2 more
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Precise heteroatom doping determines aqueous solubility and self-assembly behaviors for polycyclic aromatic skeletons [PDF]
Communications Chemistry, 2022 Enhancing the hydrophilicity of hydrophobic molecular scaffolds allows to increase their aqueous solubility and therefore their usability for a range of applications.
Kang Li +4 more
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Pruned Machine Learning Models to Predict Aqueous Solubility. [PDF]
ACS Omega, 2020 Solubility is a key metric for therapeutic compounds. Conversely, insoluble compounds cloud the accuracy of assays at all stages of chemical biology and drug discovery.
Perryman AL +4 more
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Improvement in aqueous solubility of achiral symmetric cyclofenil by modification to a chiral asymmetric analog [PDF]
Scientific Reports, 2021 Decreasing the partition coefficient (LogP) by the introduction of a hydrophilic group is the conventional approach for improving the aqueous solubility of drug candidates, but is not always effective. Since melting point is related to aqueous solubility,
Junki Morimoto +6 more
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Molecules, 2014 Thymoquinone (TQ) is a potent anticancer phytochemical with confirmed in vitro efficacy. Its clinical use has not yet established, and very few reports have documented its formulation.
Jumah Masoud M. Salmani +3 more
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Improved Aqueous Solubility and Antihypercholesterolemic Activity of Ezetimibe on Formulating with Hydroxypropyl-β-Cyclodextrin and Hydrophilic Auxiliary Substances [PDF]
AAPS PharmSciTech, 2015 Kale Mohana Raghava Srivalli +1 more
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