Self-Focusing Virtual Screening with Active Design Space Pruning.

Graff, David E; Aldeghi, Matteo; Morrone, Joseph A; Jordan, Kirk E; Pyzer-Knapp, Edward O; Coley, Connor W

Graff, David E; Aldeghi, Matteo; Morrone, Joseph A; Jordan, Kirk E; Pyzer-Knapp, Edward O; Coley, Connor W.

Afiliação

Graff DE; Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts 02138, United States.
Aldeghi M; Department of Chemical Engineering, MIT, Cambridge, Massachusetts 02142, United States.
Morrone JA; Department of Chemical Engineering, MIT, Cambridge, Massachusetts 02142, United States.
Jordan KE; Computational Biology Center, IBM Thomas J. Watson Research Center, Yorktown Heights, New York 10594, United States.
Pyzer-Knapp EO; IBM Thomas J. Watson Research Center, Cambridge, Massachusetts 02142, United States.
Coley CW; IBM Research Europe, Daresbury, Warrington WA4 4AD, United Kingdom.

J Chem Inf Model ; 62(16): 3854-3862, 2022 08 22.

Article em En | MEDLINE | ID: mdl-35938299

Assuntos

Ensaios de Triagem em Larga Escala; Fluxo de Trabalho

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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Ensaios de Triagem em Larga Escala Tipo de estudo: Diagnostic_studies / Screening_studies Idioma: En Ano de publicação: 2022 Tipo de documento: Article

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