3D QSAR models for alpha2a-adrenoceptor agonists.
Three-dimensional structure-activity relationship studies of alpha2a-adrenoceptor agonists were carried out by Distance Comparison (DISCOthech) and Comparative Molecular Field Analysis (CoMFA) methods to define the pharmacophore and a quantitative model, respectively, of this class of compounds. The statistical validation of the CoMFA model indicates its high predictive performance for binding affinities of new alpha2a-adrenoceptor agonists.
Balogh
Balázs
B
Department of Organic Chemistry, Semmelweis University, Hogyes E.u. 7, 1095 Budapest, Hungary.
Jójárt
Balázs
B
Wágner
Zsolt
Z
Kovács
Péter
P
Máté
Gáspár
G
Gyires
Klára
K
Zádori
Zoltán
Z
Falkay
György
G
Márki
Arpád
A
Viskolcz
Béla
B
Mátyus
Péter
P
D058647:Adrenergic alpha-2 Receptor Agonists; D000316:Adrenergic alpha-Agonists / Q000737:chemistry* / Q000494:pharmacology*; D000465:Algorithms; D008024:Ligands; D008958:Models, Molecular; D008968:Molecular Conformation; D021281:Quantitative Structure-Activity Relationship; D018341:Receptors, Adrenergic, alpha-2 / Q000737:chemistry*; D015203:Reproducibility of Results
D058647:Adrenergic alpha-2 Receptor Agonists; D000316:Adrenergic alpha-Agonists; D008024:Ligands; D018341:Receptors, Adrenergic, alpha-2