Monte Carlo simulations using PELE to identify a protein–protein inhibitor binding site and pose

In silico binding site location and pose prediction for a molecule targeted at a large protein surface is a challenging task. We report a blind test with two peptidomimetic molecules that bind the flu virus hemagglutinin (HA) surface antigen, JNJ7918 and JNJ4796 (recently disclosed in van Dongen et...

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Detalles Bibliográficos
Autores principales: Díaz, Lucía, Soler, Daniel, Tresadern, Gary, Buyck, Christophe, Perez-Benito, Laura, Saen-Oon, Suwipa, Guallar, Victor, Soliva, Robert
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2020
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9049779/
https://www.ncbi.nlm.nih.gov/pubmed/35493910
http://dx.doi.org/10.1039/d0ra01127d

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9049779/
https://www.ncbi.nlm.nih.gov/pubmed/35493910
http://dx.doi.org/10.1039/d0ra01127d

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