On failure modes in molecule generation and optimization.

Renz, Philipp; Van Rompaey, Dries; Wegner, Jörg Kurt; Hochreiter, Sepp; Klambauer, Günter

Renz, Philipp; Van Rompaey, Dries; Wegner, Jörg Kurt; Hochreiter, Sepp; Klambauer, Günter.

Afiliação

Renz P; LIT AI Lab & Institute for Machine Learning, Johannes Kepler University Linz, Altenberger Strasse 69, A-4040 Linz, Austria.
Van Rompaey D; High Dimensional Biology and Discovery Data Sciences, Janssen Research & Development, Janssen Pharmaceutica N.V., Turnhoutseweg 30, Beerse B-2340, Belgium.
Wegner JK; High Dimensional Biology and Discovery Data Sciences, Janssen Research & Development, Janssen Pharmaceutica N.V., Turnhoutseweg 30, Beerse B-2340, Belgium.
Hochreiter S; LIT AI Lab & Institute for Machine Learning, Johannes Kepler University Linz, Altenberger Strasse 69, A-4040 Linz, Austria.
Klambauer G; LIT AI Lab & Institute for Machine Learning, Johannes Kepler University Linz, Altenberger Strasse 69, A-4040 Linz, Austria.

Drug Discov Today Technol ; 32-33: 55-63, 2019 Dec.

Article em En | MEDLINE | ID: mdl-33386095

Assuntos

Descoberta de Drogas; Modelos Moleculares; Humanos

Palavras-chave

De novo molecule generation; Generative models for molecules; Machine learning

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Modelos Moleculares / Descoberta de Drogas Tipo de estudo: Prognostic_studies Limite: Humans Idioma: En Revista: Drug Discov Today Technol Ano de publicação: 2019 Tipo de documento: Article País de afiliação: Áustria

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