Prediction of biological activity profiles of cyanobacterial secondary metabolites.
Over the past decade cyanobacteria have become an interesting source of new classes of pharmacologically active natural products. Some cyanobacterial secondary metabolites (CSMs) are also well known for their toxic effects on living species. The PASS (Prediction of Activity Spectra for Substances) computer program, which is able to simultaneously predict more than one thousand biological and toxicological activities from only the structural formulas of the chemicals, was used to predict the biological activity profile of 681 CSMs. Multivariate methods were employed to structure and analyse this wealth of biological and chemical information. PASS predictions were successfully compared to the available information on the pharmacological and toxicological activity of these compounds.
CTIS, 3 Chemin de la Gravière, 69140 Rillieux La Pape, France. j.devillers@ctis.fr
J
J
Devillers
J C
JC
Doré
M
M
Guyot
V
V
Poroikov
T
T
Gloriozova
A
A
Lagunin
D
D
Filimonov
D001688:Biological Products / Q000737:chemistry* / Q000302:isolation & purification / Q000494:pharmacology*; D000458:Cyanobacteria / Q000737:chemistry* / Q000378:metabolism*; D005544:Forecasting / Q000379:methods; D015394:Molecular Structure; D012984:Software; D013329:Structure-Activity Relationship
D001688:Biological Products