A Pilot Study of All-Computational Drug Design Protocol-From Structure Prediction to Interaction Analysis.

ABSTRACT: Speeding up the drug discovery process is of great significance. To achieve that, high-efficiency methods should be exploited. The conventional wet-bench methods hardly meet the high-speed demand due to time-consuming experiments. Conversely, in silico approaches are much more efficient for drug discovery and design. However, in silico approaches usually serve as a supportive role in research processes. To fully exert the strength of computational methods, we propose a protocol which integrates various in silico approaches, from de novo protein structure prediction to ligand-protein interaction simulation. As a proof of concept, human SK2/calmodulin complex was used as a target for validation. First, we obtained a predicted structure of SK2/calmodulin and predic

SUBMITTER: Wu Y 

PROVIDER: S-EPMC7028743 | biostudies-literature | 2020

REPOSITORIES: biostudies-literature