The choice of atomic charges calculation scheme in 3D-QSAR modelling of GSK-3β inhibition by paullones.
Osolodkin
D I
DI
Department of Chemistry, Moscow State University, Moscow, 119991, Russia.
Shulga
D A
DA
Tsareva
D A
DA
Oliferenko
A A
AA
Palyulin
V A
VA
Zefirov
N S
NS
D001552:Benzazepines / Q000737:chemistry / Q000494:pharmacology*; D004791:Enzyme Inhibitors / Q000737:chemistry / Q000494:pharmacology*; D038362:Glycogen Synthase Kinase 3 / Q000037:antagonists & inhibitors*; D000071679:Glycogen Synthase Kinase 3 beta; D008956:Models, Chemical; D021281:Quantitative Structure-Activity Relationship
D001552:Benzazepines; D004791:Enzyme Inhibitors; C547599:paullone; D000071679:Glycogen Synthase Kinase 3 beta; D038362:Glycogen Synthase Kinase 3