QSAR study of antiplatelet agents.
A QSAR methodology that involves multilinear (Hansch-type) and nonlinear (ANN backpropagation) approaches was developed to correlate the antiplatelet activity of 60 benzoxazinone derivatives against factor Xa. The statistical characteristics provided by multilinear model (R2 = 0.821) indicated satisfactory stability and predictive ability, while the ANN predictive ability is somewhat superior (R2 = 0.909). The multilinear model provided insight into the main factors that modulate the inhibitory activity of the investigated compounds.
Katritzky
Alan R
AR
Center for Heterocyclic Compounds, Department of Chemistry, University of Florida, Gainesville, FL 32611, USA. katritzky@chem.ufl.edu
Pacureanu
Liliana M
LM
Slavov
Svetoslav
S
Dobchev
Dimitar A
DA
Karelson
Mati
M
D000465:Algorithms; D000990:Antithrombin III / Q000737:chemistry / Q000494:pharmacology; D048588:Benzoxazines / Q000737:chemistry / Q000494:pharmacology; D001792:Blood Platelets / Q000187:drug effects*; D003198:Computer Simulation; D015951:Factor Xa / Q000378:metabolism; D065427:Factor Xa Inhibitors; D008956:Models, Chemical; D015394:Molecular Structure; D010975:Platelet Aggregation Inhibitors / Q000737:chemistry* / Q000494:pharmacology*; D021281:Quantitative Structure-Activity Relationship
D048588:Benzoxazines; D065427:Factor Xa Inhibitors; D010975:Platelet Aggregation Inhibitors; D000990:Antithrombin III; D015951:Factor Xa