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Prediction of CNS activity of compound libraries using substructure analysis
Ola Engkvist1, Paul Wrede, Ulrich Rester
1CallistoGen AG, Neuendorfstrasse 24b, D-16761 Hennigsdorf, Germany. engkvist@axxima.com
Journal of Chemical Information and Computer Sciences
|January 28, 2003
Abstract:
An in silico ADME/Tox prediction tool based on substructural analysis has been developed. The tool called SUBSTRUCT has been used to predict CNS activity. Data sets with CNS active and nonactive drugs were extracted from the World Drug Index (WDI). The SUBSTRUCT program predicts CNS activity as good as a much more complicated artificial neural network model. SUBSTRUCT separates the data sets with approximately 80% accuracy. Substructural analysis also shows surprisingly large differences in substructure profiles between CNS active and nonactive drugs.