Fragment-based design of selective GPCR ligands guided by free energy simulations - Matricon, Pierre; Vo, Duc Duy; Gao, Zhan-Guo; Kihlberg, Jan; Jacobson, Kenneth A; Carlsson, Jens (Chemical communications (Cambridge, England), 2021)
Keywords: Affinity; Binding; Bioinformatics; Bioinformatik; Chemistry; Chemistry, Multidisciplinary; drugs; evolution; Free energy; G-protein coupled receptors; Gibbs free energy; Ligands; Molecular dynamics; Optimization; Physical Sciences; Science & Technology; Selectivity; DRUG; A; IMPACT