Free energy perturbation (FEP)-guided scaffold hopping
Abstract
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 candidates after scaffold hopping. Herein, we identified potent PDE5 inhibitors with a novel scaffold via a free energy perturbation (FEP)-guided...
Paper Details
Title
Free energy perturbation (FEP)-guided scaffold hopping
Published Date
Mar 1, 2022
Journal
Volume
12
Issue
3
Pages
1351 - 1362
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