Comprehensive evaluation of ten docking programs on a diverse set of protein–ligand complexes: the prediction accuracy of sampling power and scoring power
Hangzhou Academy of Agricultural Sciences · Pharmaceutical Biotechnology (Czechia) · +6 more institutions
Abstract
As one of the most popular computational approaches in modern structure-based drug design, molecular docking can be used not only to identify the correct conformation of a ligand within the target binding pocket but also to estimate the strength of the interaction between a target and a ligand. Nowadays, as a variety of docking programs are available for the scientific community, a comprehensive understanding of the advantages and limitations of each docking program is fundamentally important to conduct more reasonable docking studies and docking-based virtual screening. In the present study, based on an extensive dataset of 2002 protein-ligand complexes from the PDBbind database (version 2014), the…
Citation impact
- FWCI
- 59.84
- Percentile
- 100%
- References
- 59
Authors
8- ZWZhe Wang
Hangzhou Academy of Agricultural Sciences, Pharmaceutical Biotechnology (Czechia), Zhejiang University
- HSHuiyong Sun
Hangzhou Academy of Agricultural Sciences, Pharmaceutical Biotechnology (Czechia), Zhejiang University
- XYXiaojun Yao
Macau University of Science and Technology, Quality Research
- DLDan Li
Hangzhou Academy of Agricultural Sciences, Pharmaceutical Biotechnology (Czechia), Zhejiang University
- LXLei Xu
Jiangsu University of Technology, Institute of Bioinformatics
Topics & keywords
- Docking (animal)
- Protein–ligand docking
- Power (physics)
- Chemistry
- Sampling (signal processing)
- Set (abstract data type)
- Computer science
- Computational biology