Browsing by Subject "docking"
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Publisher and Date:(Kadir Has University, 2013)in the present work 209952 analogs of an indane scaffold were created using various fragment moieties at different position of indane ring. CHEMPLP module of GOLD program is utilized in the screening process. in order to obtain additional validation of selectivity and scoring values the first 100 best selective MAO inhibitor candidates are also tested via ChemScore and ASP scoring fuctions of Gold docking software AutoDock 4.2 and AutoDock Vina. inhibition constants and their poses in the active ...
Ligand-binding affinity of alternative conformers of human beta(2)-adrenergic receptor in the presence of intracellular loop 3 (ICL3) and their potential use in virtual screening studies Authors:
Publisher and Date:(Wiley, 2019)This study investigates the structural distinctiveness of orthosteric ligand-binding sites of several human beta(2) adrenergic receptor (beta(2)-AR) conformations that have been obtained from a set of independent molecular dynamics (MD) simulations in the presence of intracellular loop 3 (ICL3). A docking protocol was established in order to classify each receptor conformation via its binding affinity to selected ligands with known efficacy. This work's main goal was to reveal many subtle features ...