MetaDOCK: A Combinatorial Molecular Docking Approach.

ABSTRACT: Molecular docking plays a major role in academic and industrial drug screening and discovery processes. Despite the availability of numerous docking software packages, there is a lot of scope for improvement for the docking algorithms in terms of becoming more reliable to replicate the experimental binding results. Here, we propose a combinatorial or consensus docking approach where complementary powers of the existing methods are captured. We created a meta-docking protocol by combining the results of AutoDock4.2, LeDock, and rDOCK programs as these are freely available, easy to use, and suitable for large-scale analysis and produced better performance on benchmarking studies. Rigorous benchmarking analyses were undertaken to evaluate the scoring, posing, and screening capability of our a

SUBMITTER: Kamal IM 

PROVIDER: S-EPMC9933224 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature