Quantum Chemical Approaches in Structure-Based Virtual Screening and Lead Optimization.

Cavasotto, Claudio N; Adler, Natalia S; Aucar, Maria G

Cavasotto, Claudio N; Adler, Natalia S; Aucar, Maria G.

Afiliação

Cavasotto CN; Laboratory of Computational Chemistry and Drug Design, Instituto de Investigación en Biomedicina de Buenos Aires, CONICET, Partner Institute of the Max Planck Society, Buenos Aires, Argentina.
Adler NS; Laboratory of Computational Chemistry and Drug Design, Instituto de Investigación en Biomedicina de Buenos Aires, CONICET, Partner Institute of the Max Planck Society, Buenos Aires, Argentina.
Aucar MG; Laboratory of Computational Chemistry and Drug Design, Instituto de Investigación en Biomedicina de Buenos Aires, CONICET, Partner Institute of the Max Planck Society, Buenos Aires, Argentina.

Front Chem ; 6: 188, 2018.

Article em En | MEDLINE | ID: mdl-29896472

Palavras-chave

binding free energy; drug lead optimization; molecular docking; molecular dynamics; quantum mechanics; semi-empirical methods; structure-based drug design

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Tipo de estudo: Diagnostic_studies / Prognostic_studies / Screening_studies Idioma: En Revista: Front Chem Ano de publicação: 2018 Tipo de documento: Article País de afiliação: Argentina País de publicação: Suíça

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