Response surfaces for modelling biological activities by principal properties of substituents: the CARSO procedure.
Three literature data sets are modelled by PLS response surfaces in terms of the principal properties of organic substituents by means of the CARSO procedure. The models permit one to rationalize the biological data, to predict new activities, and to detect optimal structures.
Barbagianni
N
N
Chemistry Department, University of Perugia, Italy.
Bonelli
D
D
Cesareo
D
D
Clementi
S
S
Cruciani
G
G
Skagerberg
B
B
D006571:Heterocyclic Compounds; D008962:Models, Theoretical; D010600:Pharmacology; D013329:Structure-Activity Relationship
D006571:Heterocyclic Compounds