Free energy perturbation (FEP)-guided scaffold hopping

• Hoofdauteurs: Deyan Wu (Auteur), Xuehua Zheng (Auteur), Runduo Liu (Auteur), Zhe Li (Auteur), Zan Jiang (Auteur), Qian Zhou (Auteur), Yue Huang (Auteur), Xu-Nian Wu (Auteur), Chen Zhang (Auteur), Yi-You Huang (Auteur), Hai-Bin Luo (Auteur)
• Formaat: Boek
• Gepubliceerd in: Elsevier, 2022-03-01T00:00:00Z.
• Onderwerpen: article
• Online toegang: 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...