Free energy perturbation (FEP)-guided scaffold hopping

• Main Authors: Deyan Wu (Author), Xuehua Zheng (Author), Runduo Liu (Author), Zhe Li (Author), Zan Jiang (Author), Qian Zhou (Author), Yue Huang (Author), Xu-Nian Wu (Author), Chen Zhang (Author), Yi-You Huang (Author), Hai-Bin Luo (Author)
• Format: Book
• Published: Elsevier, 2022-03-01T00:00:00Z.
• Subjects: article
• Online Access: Connect to this object online.

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...