Resources for Accelerating Medicine Discovery

Burger's Medicinal Chemistry and Drug Discovery, Год журнала: 2025, Номер unknown, С. 1 - 57

Опубликована: Май 26, 2025

Abstract Using artificial intelligence and machine learning, computational tools are increasingly accelerating new medicine discovery. Applications to the stages of drug discovery, including target identification, hit lead optimization, developability assessment, described. This chapter provides a compilation databases, software packages, web‐based applications for evaluation, optimization molecules.

Язык: Английский

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Ammonium Organosulfonates as Machine Learning-Driven “Crystallization Cocktails” for the Structure Determination of Liquid Molecules

Crystal Growth & Design, Год журнала: 2025, Номер unknown

Опубликована: Май 29, 2025

Язык: Английский

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In silico cocrystal screening using COSMO-RS: A rapid and efficient approach for solubility prediction and crystal engineering

Journal of Molecular Liquids, Год журнала: 2025, Номер unknown, С. 127841 - 127841

Опубликована: Июнь 1, 2025

Язык: Английский

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Cocrystal Prediction of Bexarotene by Graph Convolution Network and Bioavailability Improvement

Pharmaceutics, Год журнала: 2022, Номер 14(10), С. 2198 - 2198

Опубликована: Окт. 16, 2022

Bexarotene (BEX) was approved by the FDA in 1999 for treatment of cutaneous T-cell lymphoma (CTCL). The poor aqueous solubility causes low bioavailability drug and thereby limits clinical application. In this study, we developed a GCN-based deep learning model (CocrystalGCN) in-silico screening cocrystals BEX. results show that our obtained high performance relative to baseline models. top 30 109 coformer candidates were scored CocrystalGCN then validated experimentally. Finally, BEX-pyrazine, BEX-2,5-dimethylpyrazine, BEX-methyl isonicotinate, BEX-ethyl isonicotinate successfully obtained. crystal structures determined single-crystal X-ray diffraction. Powder diffraction, differential scanning calorimetry, thermogravimetric analysis utilized characterize these multi-component forms. All present superior dissolution over parent drug. pharmacokinetic studies plasma exposures (AUC

Язык: Английский

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Supramolecular self-assembly strategy for the enhanced solubility/dissolution rate and anti-cancer efficacy of osimertinib: Insights from multi-component crystals to drug chemistry

Chemical Engineering Science, Год журнала: 2024, Номер 299, С. 120520 - 120520

Опубликована: Июль 17, 2024

Язык: Английский

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