Structure-activity relationship of compounds which are anti-schistosomiasis active

The molecular orbital method AMI was employed to calculate a set of molecul ar descriptors for twenty synthetic neolignan derivatives with anti-schisto somiasis activity. The pattern recognition method (principal component anal ysis PCA and cluster analysis CA and discriminant analysis methods) have be en employed to obtain the relationship between the molecular descriptors an d biological activity. The set of molecules was classified into two groups according to their degree of biological activity. These results allow us to rationally project new compounds, potential candidates for synthesis and b iological evaluation.