Influence of the Structural Accuracy of Homology Models on Their Applicability to Docking-Based Virtual Screening: The β₂ Adrenergic Receptor as a Case Study.

ABSTRACT: How accurate do structures of the β₂ adrenergic receptor (β₂AR) need to be to effectively serve as platforms for docking-based virtual screening campaigns? To answer this research question, here, we targeted through controlled virtual screening experiments 23 homology models of the β₂AR endowed with different levels of structural accuracy. Subsequently, we studied the correlation between virtual screening performance and structural accuracy of the targeted models. Moreover, we studied the correlation between virtual screening performance and template/target receptor sequence identity. Our study demonstrates that docking-based virtual screening campaigns targeting homology models of the β₂AR, in the majority of the cases, yielded results that exce

SUBMITTER: Costanzi S 

PROVIDER: S-EPMC6800073 | biostudies-literature | 2019 Jul

REPOSITORIES: biostudies-literature