Open AccessQSAR Analysis through the World-Wide Web
Author(s) -
Peter Ertl
Publication year - 1998
Publication title -
chimia
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.387
H-Index - 55
eISSN - 2673-2424
pISSN - 0009-4293
DOI - 10.2533/chimia.1998.673
Subject(s) - quantitative structure–activity relationship , desk , steric effects , agrochemical , computer science , biochemical engineering , chemistry , engineering , machine learning , organic chemistry , biology , ecology , agriculture , operating system
A WWW-based system for structure-activity analysis developed and used in Novartis Crop Protection in Basel is presented. The system enables easy calculation of important hydrophobic, electronic, and steric molecular properties, as well as interactive QSAR analysis. Based on generated models, predictions can be made with regard to the biological activities and environmental characteristics of new, as yet unsynthesized molecules. By bringing sophisticated and easy-to-use tools enabling analysis of structure-activity relationships directly to the desk of synthetic organic chemists, the system supports the efficient design of new, active, and environmentally acceptable agrochemicals.