In Silico Prediction of the Dissociation Rate Constants of Small Chemical Ligands by 3D-Grid-Based VolSurf Method

In Silico Prediction of the Dissociation Rate Constants of Small Chemical Ligands by 3D-Grid-Based VolSurf Method

Accumulated evidence suggests that binding kinetic properties—especially dissociation rate constant or drug-target residence time—are crucial factors affecting drug potency. However, quantitative prediction of kinetic properties has always been a challenging task in drug discovery. In this study, th...

Full description

Bibliographic Details
Main Authors: Shuheng Huang, Linxin Chen, Hu Mei, Duo Zhang, Tingting Shi, Zuyin Kuang, Yu Heng, Lei Xu, Xianchao Pan
Format: Article
Language:English
Published: MDPI AG 2020-04-01
Series:International Journal of Molecular Sciences
Subjects:
VolSurf
dissociation rate constant
Partial Least Squares
prediction
Online Access:https://www.mdpi.com/1422-0067/21/7/2456

Similar Items

Similar Items