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A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
Tosstorff, Andreas; Rudolph, Markus G; Cole, Jason C; Reutlinger, Michael; Kramer, Christian; Schaffhauser, Hervé; Nilly, Agnès; Flohr, Alexander; Kuhn, Bernd.
Afiliación
  • Tosstorff A; Roche Pharma Research and Early Development, Roche Innovation Center Basel, F. Hoffmann-La Roche Ltd., Grenzacherstrasse 124, CH-4070, Basel, Switzerland. a.tosstorff@gmail.com.
  • Rudolph MG; Roche Pharma Research and Early Development, Roche Innovation Center Basel, F. Hoffmann-La Roche Ltd., Grenzacherstrasse 124, CH-4070, Basel, Switzerland.
  • Cole JC; Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, CB2 1EZ, UK.
  • Reutlinger M; Roche Pharma Research and Early Development, Roche Innovation Center Basel, F. Hoffmann-La Roche Ltd., Grenzacherstrasse 124, CH-4070, Basel, Switzerland.
  • Kramer C; Roche Pharma Research and Early Development, Roche Innovation Center Basel, F. Hoffmann-La Roche Ltd., Grenzacherstrasse 124, CH-4070, Basel, Switzerland.
  • Schaffhauser H; Roche Pharma Research and Early Development, Roche Innovation Center Basel, F. Hoffmann-La Roche Ltd., Grenzacherstrasse 124, CH-4070, Basel, Switzerland.
  • Nilly A; Roche Pharma Research and Early Development, Roche Innovation Center Basel, F. Hoffmann-La Roche Ltd., Grenzacherstrasse 124, CH-4070, Basel, Switzerland.
  • Flohr A; Roche Pharma Research and Early Development, Roche Innovation Center Basel, F. Hoffmann-La Roche Ltd., Grenzacherstrasse 124, CH-4070, Basel, Switzerland.
  • Kuhn B; Roche Pharma Research and Early Development, Roche Innovation Center Basel, F. Hoffmann-La Roche Ltd., Grenzacherstrasse 124, CH-4070, Basel, Switzerland.
J Comput Aided Mol Des ; 36(10): 753-765, 2022 10.
Article en En | MEDLINE | ID: mdl-36153472
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Texto completo: 1 Colección: 01-internacional Banco de datos: MEDLINE Asunto principal: Proteínas / Descubrimiento de Drogas Tipo de estudio: Prognostic_studies / Risk_factors_studies Idioma: En Revista: J Comput Aided Mol Des Asunto de la revista: BIOLOGIA MOLECULAR / ENGENHARIA BIOMEDICA Año: 2022 Tipo del documento: Article País de afiliación: Suiza
Texto completo
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Texto completo: 1 Colección: 01-internacional Banco de datos: MEDLINE Asunto principal: Proteínas / Descubrimiento de Drogas Tipo de estudio: Prognostic_studies / Risk_factors_studies Idioma: En Revista: J Comput Aided Mol Des Asunto de la revista: BIOLOGIA MOLECULAR / ENGENHARIA BIOMEDICA Año: 2022 Tipo del documento: Article País de afiliación: Suiza