Accurate Scoring in Seconds with the Fragment Molecular Orbital and Density-Functional Tight-Binding Methods.

Morao, Inaki; Heifetz, Alexander; Fedorov, Dmitri G

Morao, Inaki; Heifetz, Alexander; Fedorov, Dmitri G.

Afiliação

Morao I; Evotec (UK) Ltd., Abingdon, Oxfordshire, UK. Inaki.Morao@evotec.com.
Heifetz A; Evotec (UK) Ltd., Abingdon, Oxfordshire, UK.
Fedorov DG; Research Center for Computational Design of Advanced Functional Materials (CD-FMat), National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, Ibaraki, Japan.

Methods Mol Biol ; 2114: 143-148, 2020.

Article em En | MEDLINE | ID: mdl-32016891

Assuntos

Descoberta de Drogas/métodos; Desenho de Fármacos; Humanos; Ligantes; Teoria Quântica; Receptores Opioides/química

Palavras-chave

Density-functional tight-binding method (DFTB); Fragment molecular orbital method (FMO); Structure-activity relationship (SAR); Structure-based drug discovery (SBDD)

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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Descoberta de Drogas Tipo de estudo: Prognostic_studies Limite: Humans Idioma: En Ano de publicação: 2020 Tipo de documento: Article

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