Molecular representations in AI-driven drug discovery: a review and practical guide.

David, Laurianne; Thakkar, Amol; Mercado, Rocío; Engkvist, Ola

David, Laurianne; Thakkar, Amol; Mercado, Rocío; Engkvist, Ola.

Afiliação

David L; Hit Discovery, Discovery Sciences, BioPharmaceuticals R&D, Astrazeneca Gothenburg, Sweden. laurianne.david1@gmail.com.
Thakkar A; Hit Discovery, Discovery Sciences, BioPharmaceuticals R&D, Astrazeneca Gothenburg, Sweden.
Mercado R; Department of Chemistry and Biochemistry, University of Bern, Bern, Switzerland.
Engkvist O; Hit Discovery, Discovery Sciences, BioPharmaceuticals R&D, Astrazeneca Gothenburg, Sweden.

J Cheminform ; 12(1): 56, 2020 Sep 17.

Article em En | MEDLINE | ID: mdl-33431035

Palavras-chave

Artificial intelligence; Cheminformatics; Drug discovery; Linear notation; Macromolecules; Molecular graphs; Molecular representation; Reaction prediction; Small molecules

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Tipo de estudo: Prognostic_studies Idioma: En Revista: J Cheminform Ano de publicação: 2020 Tipo de documento: Article País de afiliação: Suécia

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