Discovery of novel and potent InhA direct inhibitors by ensemble docking-based virtual screening and biological assays.
Qianqian ZhangJianting HanYongchang ZhuFansen YuXiaopeng HuHenry H. Y. TongHuanxiang LiuPublished in: J. Comput. Aided Mol. Des. (2023)
Keyphrases
- virtual screening
- drug discovery
- binding sites
- chemical structures
- high throughput
- biological data
- similarity searching
- discovery process
- protein protein interactions
- knowledge discovery
- systems biology
- sequence data
- dna sequences
- gene expression
- ensemble methods
- transcription factors
- hiv protease
- molecular biology
- scoring function
- data mining
- biological systems
- data sets
- scientific data
- early stage
- microarray
- similarity search