Predicting the impacts of mutations on protein-ligand binding affinity based on molecular dynamics simulations and machine learning methods

PURPOSE: Mutation-induced variation of protein-ligand binding affinity is the key to many genetic diseases and the emergence of drug resistance, and therefore predicting such mutation impacts is of great importance. In this work, we aim to predict the mutation impacts on protein-ligand binding affin...

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Detalles Bibliográficos
Publicado en:Comput Struct Biotechnol J
Main Authors: Wang, Debby D., Ou-Yang, Le, Xie, Haoran, Zhu, Mengxu, Yan, Hong
Formato: Artigo
Idioma:Inglês
Publicado: Research Network of Computational and Structural Biotechnology 2020
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Research Article
Acceso en liña:https://ncbi.nlm.nih.gov/pmc/articles/PMC7052406/
https://ncbi.nlm.nih.gov/pubmed/32153730
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.csbj.2020.02.007
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