pROC-Chemotype Plots Enhance the Interpretability of Benchmarking Results in Structure-Based Virtual Screening.

Ibrahim, Tamer M; Bauer, Matthias R; Dörr, Alexander; Veyisoglu, Erdem; Boeckler, Frank M

Ibrahim, Tamer M; Bauer, Matthias R; Dörr, Alexander; Veyisoglu, Erdem; Boeckler, Frank M.

Afiliación

Ibrahim TM; Laboratory for Molecular Design and Pharmaceutical Biophysics, Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmaceutical Sciences, Eberhard Karls Universität Tübingen , Auf der Morgenstelle 8, 72076 Tübingen, Germany.
Bauer MR; Laboratory for Molecular Design and Pharmaceutical Biophysics, Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmaceutical Sciences, Eberhard Karls Universität Tübingen , Auf der Morgenstelle 8, 72076 Tübingen, Germany.
Dörr A; Center for Bioinformatics Tübingen (ZBIT), Eberhard Karls University Tübingen , Sand 1, 72076 Tübingen, Germany.
Veyisoglu E; Laboratory for Molecular Design and Pharmaceutical Biophysics, Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmaceutical Sciences, Eberhard Karls Universität Tübingen , Auf der Morgenstelle 8, 72076 Tübingen, Germany.
Boeckler FM; Laboratory for Molecular Design and Pharmaceutical Biophysics, Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmaceutical Sciences, Eberhard Karls Universität Tübingen , Auf der Morgenstelle 8, 72076 Tübingen, Germany.

J Chem Inf Model ; 55(11): 2297-307, 2015 Nov 23.

Article en En | MEDLINE | ID: mdl-26434782

Asunto(s)

Diseño de Fármacos; Antagonistas del Ácido Fólico/farmacología; Simulación del Acoplamiento Molecular; Tetrahidrofolato Deshidrogenasa/metabolismo; Área Bajo la Curva; Antagonistas del Ácido Fólico/química; Humanos; Ligandos; Unión Proteica; Quinazolinas/química; Quinazolinas/farmacología; Curva ROC

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Texto completo: 1 Bases de datos: MEDLINE Asunto principal: Tetrahidrofolato Deshidrogenasa / Diseño de Fármacos / Simulación del Acoplamiento Molecular / Antagonistas del Ácido Fólico Tipo de estudio: Diagnostic_studies / Prognostic_studies / Screening_studies Límite: Humans Idioma: En Revista: J Chem Inf Model Asunto de la revista: INFORMATICA MEDICA / QUIMICA Año: 2015 Tipo del documento: Article País de afiliación: Alemania

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