Free energy perturbation (FEP)-guided scaffold hopping

Free energy perturbation (FEP)-guided scaffold hopping

Scaffold hopping refers to computer-aided screening for active compounds with different structures against the same receptor to enrich privileged scaffolds, which is a topic of high interest in organic and medicinal chemistry. However, most approaches cannot efficiently predict the potency level of...

Full description

Bibliographic Details
Main Authors: Deyan Wu, Xuehua Zheng, Runduo Liu, Zhe Li, Zan Jiang, Qian Zhou, Yue Huang, Xu-Nian Wu, Chen Zhang, Yi-You Huang, Hai-Bin Luo
Format: Article
Language:English
Published: Elsevier 2022-03-01
Series:Acta Pharmaceutica Sinica B
Subjects:
Free energy perturbation
Scaffold hopping
Privileged scaffolds
Drug discovery
Binding potencies
Molecular design
Online Access:http://www.sciencedirect.com/science/article/pii/S2211383521003889

Internet

http://www.sciencedirect.com/science/article/pii/S2211383521003889

Similar Items