A molecule perturbation software library and its application to study the effects of molecular design constraints.

Kerstjens, Alan; De Winter, Hans

Kerstjens, Alan; De Winter, Hans.

Afiliação

Kerstjens A; Laboratory of Medicinal Chemistry, Department of Pharmaceutical Sciences, University of Antwerp, Universiteitslaan 1, 2610, Wilrijk, Belgium.
De Winter H; Laboratory of Medicinal Chemistry, Department of Pharmaceutical Sciences, University of Antwerp, Universiteitslaan 1, 2610, Wilrijk, Belgium. hans.dewinter@uantwerpen.be.

J Cheminform ; 15(1): 89, 2023 Sep 26.

Article em En | MEDLINE | ID: mdl-37752561

Palavras-chave

Chemical space; Constraints; De novo molecule generation; Molecular design; Molecular fingerprints; RDKit; Software library; Topological perturbations

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Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2023 Tipo de documento: Article

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Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2023 Tipo de documento: Article