A chemometric study of phosphodiesterase 5 inhibitors.
This work presents a chemometric classification for a set of phosphodiesterase 5 inhibitors, based on a pattern recognition method widely used in quantitative structure-activity (QSAR) studies, hierarchical cluster analysis (HCA) and principal component analysis (PCA), aiming to access the most relevant structural and physicochemical variables related to phosphodiesterase 5 inhibition and to quantify the similarity of the structures within the set of inhibitors. Our model is capable of classifying a test set of 26 known phosphodiesterase 5 inhibitors in terms of similarity, the results being consistent with published experimental data.
de O Figueiredo
Luciana Jansen
LJ
Momsen, Leonardos & Cia, Rua Teófilo Otoni 63/10th floor, Rio de Janeiro 200090-080, Brazil. LJOFigueiredo@leonardos.com.br
Garrido
Francisco M S
FM
Kunisawa
Viviane Yumy M
VY
Aboim
Carlos Eduardo
CE
Licks
Otto Banho
OB
D015106:3',5'-Cyclic-GMP Phosphodiesterases / Q000037:antagonists & inhibitors / Q000378:metabolism; D054706:Cyclic Nucleotide Phosphodiesterases, Type 5; D004791:Enzyme Inhibitors / Q000737:chemistry* / Q000145:classification / Q000494:pharmacology*; D015394:Molecular Structure; D010727:Phosphoric Diester Hydrolases / Q000378:metabolism*
D004791:Enzyme Inhibitors; D010727:Phosphoric Diester Hydrolases; D015106:3',5'-Cyclic-GMP Phosphodiesterases; D054706:Cyclic Nucleotide Phosphodiesterases, Type 5