THE COMPARISON OF MOLECULAR-SURFACES BY NEURAL NETWORKS AND ITS APPLICATIONS TO QUANTITATIVE STRUCTURE-ACTIVITY STUDIES

Authors
POLANSKI J GASTEIGER J WAGENER M SADOWSKI J
Citation
J. Polanski et al., THE COMPARISON OF MOLECULAR-SURFACES BY NEURAL NETWORKS AND ITS APPLICATIONS TO QUANTITATIVE STRUCTURE-ACTIVITY STUDIES, Quantitative structure-activity relationships, 17(1), 1998, pp. 27-36
Citations number
34
Categorie Soggetti
Pharmacology & Pharmacy","Chemistry Medicinal
Journal title
Quantitative structure-activity relationships → ACNP
ISSN journal
09318771
Volume
17
Issue
1
Year of publication
1998
Pages
27 - 36
Database
ISI
SICI code
0931-8771(1998)17:1<27:TCOMBN>2.0.ZU;2-I
Abstract
Self-organizing Kohonen neural networks can be used to obtain quantita tive structure-activity relationships. Simple molecules have been sele cted to discuss the essential features of the transformation. Descript ors calculated from maps obtained from comparative studies with templa te molecules applied to the analysis of compounds derived from butane, as well as ethylcarboxylates and nitro-and cyanoanilines (sweet-tasti ng compounds) can be correlated with various molecular effects.