Benchmark Sets for Binding Hot Spot Identification in Fragment-Based Ligand Discovery.

Wakefield, Amanda E; Yueh, Christine; Beglov, Dmitri; Castilho, Marcelo S; Kozakov, Dima; Keseru, György M; Whitty, Adrian; Vajda, Sandor

Wakefield, Amanda E; Yueh, Christine; Beglov, Dmitri; Castilho, Marcelo S; Kozakov, Dima; Keseru, György M; Whitty, Adrian; Vajda, Sandor.

Afiliación

Wakefield AE; Department of Biomedical Engineering, Boston University, Boston, Massachusetts 02215, United States.
Yueh C; Department of Chemistry, Boston University, Boston, Massachusetts 02215, United States.
Beglov D; Acpharis Inc., Holliston, Massachusetts 01746, United States.
Castilho MS; Acpharis Inc., Holliston, Massachusetts 01746, United States.
Kozakov D; Faculdade de Farmácia da Universidade Federal da Bahia, Bahia, Salvador, BA 40170-115, Brazil.
Keseru GM; Department of Applied Mathematics and Statistics, Stony Brook University, Stony Brook, New York 11794, United States.
Whitty A; Laufer Center for Physical and Quantitative Biology, Stony Brook University, Stony Brook, New York 11794, United States.
Vajda S; Medicinal Chemistry Research Group, Research Centre for Natural Sciences, Magyar tudósok krt. 2, 1117 Budapest, Hungary.

J Chem Inf Model ; 60(12): 6612-6623, 2020 12 28.

Article en En | MEDLINE | ID: mdl-33291870

Asunto(s)

Benchmarking; Proteínas; Sitios de Unión; Ligandos; Unión Proteica; Proteínas/metabolismo

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Proteínas / Benchmarking Tipo de estudio: Diagnostic_studies Idioma: En Revista: J Chem Inf Model Asunto de la revista: INFORMATICA MEDICA / QUIMICA Año: 2020 Tipo del documento: Article País de afiliación: Estados Unidos Pais de publicación: Estados Unidos

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