Effect of set up protocols on the accuracy of alchemical free energy calculation over a set of ACK1 inhibitors

Hit-to-lead virtual screening frequently relies on a cascade of computational methods that starts with rapid calculations applied to a large number of compounds and ends with more expensive computations restricted to a subset of compounds that passed initial filters. This work focuses on set up prot...

Fuld beskrivelse

Na minha lista:
Bibliografiske detaljer
Udgivet i:PLoS One
Main Authors: Granadino-Roldán, José M., Mey, Antonia S. J. S., Pérez González, Juan J., Bosisio, Stefano, Rubio-Martinez, Jaime, Michel, Julien
Format: Artigo
Sprog:Inglês
Udgivet: Public Library of Science 2019
Fag:
Research Article
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC6413950/
https://ncbi.nlm.nih.gov/pubmed/30861030
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1371/journal.pone.0213217
Tags: Tilføj Tag
Ingen Tags, Vær først til at tagge denne postø!

Lignende værker