Using macromolecular electron densities to improve the enrichment of active compounds in virtual screening
Wenzhi Ma, Wei Zhang, Yuan Le, Xiaoxuan Shi, Qingbo Xu, Xiao Ping Yang, Yueying Dou, Xiaoman Wang, Wenbiao Zhou, Wei Peng, Hongbo Zhang, Bo Huang
This paper introduces ExptGMS, a method using experimental electron density data to improve virtual screening by enhancing active compound enrichment, achieving a 20% improvement and identifying new inhibitors.
Communications Chemistry · Aug 22, 2023Peer-reviewedBioinformatics