Molecular Docking Optimization in the Context of Multi-Drug Resistant and Sensitive EGFR Mutants.

ABSTRACT: The human Epidermal Growth Factor (EGFR) plays an important role in signaling pathways, such as cell proliferation and migration. Mutations like G719S, L858R, T790M, G719S/T790M or T790M/L858R can alter its conformation, and, therefore, drug responses from lung cancer patients. In this context, candidate drugs are being tested and in silico studies are necessary to know how these mutations affect the ligand binding site. This problem can be tackled by using a multi-objective approach applied to the molecular docking problem. According to the literature, few studies are related to the application of multi-objective approaches by minimizing two or more objectives in drug discovery. In this study, we have used four algorithms (NSGA-II, GDE3, SMPSO and MOEA/D) to minimize two objectives: the l

SUBMITTER: Garcia-Godoy MJ 

PROVIDER: S-EPMC6274512 | biostudies-literature | 2016 Nov

REPOSITORIES: biostudies-literature