QSAR Analysis through the World-Wide Web

Author: Ertl, Peter

Source: CHIMIA International Journal for Chemistry, Volume 52, Number 11, November 1998 , pp. 673-677(5)

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Abstract:

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.

Document Type: Research article

Publication date: 1998-11-01

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International Journal for Chemistry and Official Membership Journal of the Swiss Chemical Society (SCS) and its Divisions

CHIMIA, a scientific journal for chemistry in the broadest sense, is published 10 times a year and covers the interests of a wide and diverse readership. Contributions from all fields of chemistry and related areas are considered for publication in the form of Review Articles and Notes. A characteristic feature of CHIMIA are the thematic issues, each devoted to an area of great current significance.
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