Free energy perturbation (FEP)-guided scaffold hopping
Sign Up to like & getrecommendations! Published in 2021 at "Acta Pharmaceutica Sinica B"
DOI: 10.1016/j.apsb.2021.09.027
Abstract: 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… read more here.
Keywords: fep; perturbation fep; scaffold hopping; fep guided ... See more keywords
Application of Free Energy Perturbation (FEP+) to Understanding Ligand Selectivity: A Case Study to Assess Selectivity Between Pairs of Phosphodiesterases (PDE's)
Sign Up to like & getrecommendations! Published in 2019 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.9b00106
Abstract: Cyclic nucleotide phosphodiesterases (PDE's) are metalloenzymes that play a key role in regulating the levels of the ubiquitous second messengers, cyclic adenosine monophosphate (cAMP) and cyclic guanosine monophosphate (cGMP). In humans, 11 PDE protein families… read more here.
Keywords: phosphodiesterases pde; perturbation fep; study; energy perturbation ... See more keywords