QSAR analysis of chiral compounds including racemates.
From equations describing dose/response curves of drug combinations the nonlinear dependence of the ECx value (concentration for X% effect) of a racemate on the ECx values of the pure enantiomers was derived. This equation was used in QSAR analyses of series of substances containing pure compounds (i.e. pure enantiomers or achiral molecules) and stereoisomeric mixtures.
Schaper
K J
KJ
Borstel Research Institute, Fed. Rep. Germany.
D000109:Acetylcholine / Q000031:analogs & derivatives; D000818:Animals; D001921:Brain / Q000378:metabolism; D002800:Cholinesterase Inhibitors / Q000494:pharmacology; D004305:Dose-Response Relationship, Drug; D015195:Drug Design; D006168:Guinea Pigs; D066298:In Vitro Techniques; D007536:Isomerism; D007583:Jejunum / Q000187:drug effects; D007700:Kinetics; D008433:Mathematics; D008962:Models, Theoretical; D009130:Muscle, Smooth / Q000187:drug effects; D051381:Rats; D011957:Receptors, Opioid / Q000378:metabolism; D017473:Receptors, Opioid, kappa; D013329:Structure-Activity Relationship
D002800:Cholinesterase Inhibitors; D011957:Receptors, Opioid; D017473:Receptors, Opioid, kappa; D000109:Acetylcholine