A CONSTRAINTS GENERATOR IN STRUCTURAL DETERMINATION BY MICROCOMPUTER

Authors
FROMANTEAU DLG GASTMANS JP VESTRI SA EMERENCIANO VD BORGES JHG
Citation
Dlg. Fromanteau et al., A CONSTRAINTS GENERATOR IN STRUCTURAL DETERMINATION BY MICROCOMPUTER, Computers & chemistry, 17(4), 1993, pp. 369-378
Citations number
33
Categorie Soggetti
Computer Application, Chemistry & Engineering",Chemistry,"Computer Science Interdisciplinary Applications
Journal title
Computers & chemistry → ACNP
ISSN journal
00978485
Volume
17
Issue
4
Year of publication
1993
Pages
369 - 378
Database
ISI
SICI code
0097-8485(1993)17:4<369:ACGISD>2.0.ZU;2-1
Abstract
We present a new expert system: a constraints generator for structure determination of natural products. The constraints that the system fur nishes are: skeleton (reliability: 95%), large substructures (reliabil ity: 98%) and their associated assignments (reliability: 90%) This sys tem is intended for structure determination of carbon-rich compounds ( sesqui-, di- and triterpenes, sterols etc.) for which most structures generators are not very effective. We also present a new algorithm tha t can avoid the combinatorial explosion during subspectrum/substructur e analysis.