[The feasibility of application of reverse docking method to the selectivity studies of protein kinase inhibitors].
This investigation is to explore the feasibility of applying reverse docking method to the selectivity studies of protein kinase inhibitors. Firstly, a database that consists of 422 protein kinase structures was established through collecting the reported crystal structures or homology modeling. Then a reverse docking based method of protein kinase target screening was established, followed by the optimization of related parameters and scoring functions. Finally, seven typical selective kinase inhibitors were used to test the established method. The results show that the selective targets of these inhibitors have relatively high scoring function values (ranking in the first 35% of the tested kinase targets according to the scoring function values). This implies that the reverse docking method can be applied to the virtual screening of kinase targets and further to the selectivity studies of protein kinase inhibitors.
Liu
Ting-Lin
TL
College of Life Science, Sichuan University, Chengdu 610065, China.
Xie
Huan-Zhang
HZ
Wei
Yu-Quan
YQ
Yang
Sheng-Yong
SY
D017398:Alternative Splicing; D016503:Drug Delivery Systems; D004353:Drug Evaluation, Preclinical / Q000379:methods*; D018390:Gene Targeting; D008958:Models, Molecular; D011485:Protein Binding; D047428:Protein Kinase Inhibitors / Q000737:chemistry*
D047428:Protein Kinase Inhibitors