Cross-docking benchmark for automated pose and ranking prediction of ligand binding.

Wierbowski, Shayne D; Wingert, Bentley M; Zheng, Jim; Camacho, Carlos J

Wierbowski, Shayne D; Wingert, Bentley M; Zheng, Jim; Camacho, Carlos J.

Afiliación

Wierbowski SD; Department of Biology, University of Scranton, Scranton, Pennsylvania.
Wingert BM; Department of Computational and Systems Biology, University of Pittsburgh, Pittsburgh, Pennsylvania.
Zheng J; Department of Computer Science, University of Pittsburgh, Pittsburgh, Pennsylvania.
Camacho CJ; Department of Computational and Systems Biology, University of Pittsburgh, Pittsburgh, Pennsylvania.

Protein Sci ; 29(1): 298-305, 2020 01.

Article en En | MEDLINE | ID: mdl-31721338

Asunto(s)

Biología Computacional/métodos; Proteínas/química; Proteínas/metabolismo; Algoritmos; Benchmarking; Sitios de Unión; Diseño de Fármacos; Ligandos; Simulación del Acoplamiento Molecular; Unión Proteica; Conformación Proteica; Navegador Web

Palabras clave

affinity ranking; cross-docking; docking; drug discovery; pose prediction; small molecule; virtual screening

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Texto completo: 1 Banco de datos: MEDLINE Asunto principal: Proteínas / Biología Computacional Tipo de estudio: Prognostic_studies / Risk_factors_studies Idioma: En Revista: Protein Sci Asunto de la revista: BIOQUIMICA Año: 2020 Tipo del documento: Article

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