Modern semiempirical electronic structure methods and machine learning potentials for drug discovery: Conformers, tautomers, and protonation states.

Zeng, Jinzhe; Tao, Yujun; Giese, Timothy J; York, Darrin M

Zeng, Jinzhe; Tao, Yujun; Giese, Timothy J; York, Darrin M.

Afiliação

Zeng J; Laboratory for Biomolecular Simulation Research, Institute for Quantitative Biomedicine and Department of Chemistry and Chemical Biology, Rutgers University, Piscataway, New Jersey 08854, USA.
Tao Y; Laboratory for Biomolecular Simulation Research, Institute for Quantitative Biomedicine and Department of Chemistry and Chemical Biology, Rutgers University, Piscataway, New Jersey 08854, USA.
Giese TJ; Laboratory for Biomolecular Simulation Research, Institute for Quantitative Biomedicine and Department of Chemistry and Chemical Biology, Rutgers University, Piscataway, New Jersey 08854, USA.
York DM; Laboratory for Biomolecular Simulation Research, Institute for Quantitative Biomedicine and Department of Chemistry and Chemical Biology, Rutgers University, Piscataway, New Jersey 08854, USA.

J Chem Phys ; 158(12): 124110, 2023 Mar 28.

Article em En | MEDLINE | ID: mdl-37003741

Assuntos

Descoberta de Drogas; Aprendizado de Máquina; Isomerismo; Conformação Molecular

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Descoberta de Drogas / Aprendizado de Máquina Idioma: En Revista: J Chem Phys Ano de publicação: 2023 Tipo de documento: Article País de afiliação: Estados Unidos País de publicação: Estados Unidos

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