QSAR analysis through the World-Wide Web

A WWW-based system for structure-activity analysis developed and used in No vartis Crop Protection in Basel is presented. The system enables easy calcu lation of important hydrophobic, electronic, and steric molecular propertie s, as well as interactive QSAR analysis. Based on generated models, predict ions can be made with regard to the biological activities and environmental characteristics of new, as yet unsynthesized molecules. By bringing sophis ticated and easy-to-use tools enabling analysis of structure-activity relat ionships directly to the desk of synthetic organic chemists, the system sup ports the efficient design of new, active, and environmentally acceptable a grochemicals.