Discovery of potential inhibitors targeting the kinase domain of polynucleotide kinase/phosphatase (PNKP): Homology modeling, virtual screening based on multiple conformations, and molecular dynamics simulation.
Jingyu ZhuHaoer ZhangLei JiaLijun MaLei XuYun ChenYanfei CaiHuazhong LiGang HuangJian JinPublished in: Comput. Biol. Chem. (2021)
Keyphrases
- molecular dynamics
- protein folding
- sequence alignment
- molecular dynamics simulations
- amino acids
- virtual screening
- biological data
- binding sites
- secondary structure
- scoring function
- high performance computing
- knowledge discovery
- protein sequences
- protein structure
- coarse grained
- scientific data
- drug discovery
- similarity searching
- data mining
- database
- numerical simulations
- pairwise
- machine learning