Your browser doesn't support javascript.
loading
Computer-aided estimation of the hERG-mediated cardiotoxicity risk of potential drug components.
Radchenko, E V; Rulev, Yu A; Safanyaev, A Ya; Palyulin, V A; Zefirov, N S.
Afiliación
  • Radchenko EV; Department of Chemistry, Lomonosov Moscow State University, Moscow, 119991, Russia. genie@qsar.chem.msu.ru.
  • Rulev YA; Institute of Physiologically Active Compounds, Russian Academy of Sciences, Chernogolovka, Moscow oblast, 142432, Russia. genie@qsar.chem.msu.ru.
  • Safanyaev AY; Department of Chemistry, Lomonosov Moscow State University, Moscow, 119991, Russia.
  • Palyulin VA; Department of Chemistry, Lomonosov Moscow State University, Moscow, 119991, Russia.
  • Zefirov NS; Department of Chemistry, Lomonosov Moscow State University, Moscow, 119991, Russia.
Dokl Biochem Biophys ; 473(1): 128-131, 2017 Mar.
Article en En | MEDLINE | ID: mdl-28510124
The hERG potassium channel is one of the most important anti-targets determining cardiotoxicity of potential drugs. Using fragmental descriptors and artificial neural networks, the predictive models of the relationship between the structure of organic compounds and their activity with respect to hERG were built, and the structural factors affecting it were analyzed. By their predictive ability and applicability domain, these models (N = 1000, Q 2 = 0.77, RMSE cv = 0.45 for affinity and N = 2886, Q 2 = 0.60, RMSE cv = 0.55 for channel inhibition) are superior to the previously published models and can be used to minimize the risk of cardiotoxicity during drug development.
Asunto(s)
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
Buscar en Google

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Biología Computacional / Cardiotoxicidad / Canal de Potasio ERG1 Tipo de estudio: Etiology_studies / Prognostic_studies / Risk_factors_studies Límite: Humans Idioma: En Revista: Dokl Biochem Biophys Asunto de la revista: BIOFISICA / BIOQUIMICA Año: 2017 Tipo del documento: Article País de afiliación: Rusia Pais de publicación: Estados Unidos
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
Buscar en Google

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Biología Computacional / Cardiotoxicidad / Canal de Potasio ERG1 Tipo de estudio: Etiology_studies / Prognostic_studies / Risk_factors_studies Límite: Humans Idioma: En Revista: Dokl Biochem Biophys Asunto de la revista: BIOFISICA / BIOQUIMICA Año: 2017 Tipo del documento: Article País de afiliación: Rusia Pais de publicación: Estados Unidos