UnCorrupt SMILES: a novel approach to de novo design.

Schoenmaker, Linde; Béquignon, Olivier J M; Jespers, Willem; van Westen, Gerard J P

Schoenmaker, Linde; Béquignon, Olivier J M; Jespers, Willem; van Westen, Gerard J P.

Afiliação

Schoenmaker L; Computational Drug Discovery, Drug Discovery and Safety, Leiden Academic Centre for Drug Research, Einsteinweg 55, Leiden, The Netherlands.
Béquignon OJM; Computational Drug Discovery, Drug Discovery and Safety, Leiden Academic Centre for Drug Research, Einsteinweg 55, Leiden, The Netherlands.
Jespers W; Computational Drug Discovery, Drug Discovery and Safety, Leiden Academic Centre for Drug Research, Einsteinweg 55, Leiden, The Netherlands.
van Westen GJP; Computational Drug Discovery, Drug Discovery and Safety, Leiden Academic Centre for Drug Research, Einsteinweg 55, Leiden, The Netherlands. gerard@lacdr.leidenuniv.nl.

J Cheminform ; 15(1): 22, 2023 Feb 14.

Article em En | MEDLINE | ID: mdl-36788579

Palavras-chave

Analog generation; De novo drug design; Invalid SMILES; Molecular transformer; SMILES correction

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Texto completo: 1 Base de dados: MEDLINE Tipo de estudo: Prognostic_studies Idioma: En Revista: J Cheminform Ano de publicação: 2023 Tipo de documento: Article País de afiliação: Holanda

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