We found a match
Your institution may have rights to this item. Sign in to continue.
- Title
Evaluating reverse docking on general and selective inhibitors: a case study about glide.
- Authors
Mingna Li; Xing Wu; Liangren Zhang; Zhenming Liu
- Abstract
As a powerful tool for target prediction, reverse docking remains largely unexplored. The objective evaluation of reverse docking software can help us know better about the strength and weakness of these tools, hence guiding us in target predictio n. In the present study, we evaluated the target prediction power of Glide (SP) against general inhibitors and selective inhibitors. The results showed that the scoring tendency could be different for each ligand, and overall scoring sampling was necessary for a better understanding of the docking score for a certain protein-ligand pair. Besides, the input conformation of the binding pocket could affect the docking result. Glide (SP) showed a preferable performance on the target prediction of the general inhibitors. However, the accuracy of the target prediction of the selective inhibitors was relatively low, indicating that Glide (SP) might not be capable for this task. The case study about COVID-19 proved that coagulation factor Xa might be a potential target of chloroquine. Therefore, we recommend the further development of reverse docking tools and rectification of inter-target scoring bias.
- Subjects
MOLECULAR docking; COVID-19; LIGANDS (Biochemistry); FORECASTING; CASE studies
- Publication
Journal of Chinese Pharmaceutical Sciences, 2020, Vol 29, Issue 10, p679
- ISSN
1003-1057
- Publication type
Article
- DOI
10.5246/jcps.2020.10.063