SPECTRA ESTIMATION FOR COMPUTER-AIDED STRUCTURE DETERMINATION

Authors
SCHALLER RB MUNK ME PRETSCH E
Citation
Rb. Schaller et al., SPECTRA ESTIMATION FOR COMPUTER-AIDED STRUCTURE DETERMINATION, Journal of chemical information and computer sciences, 36(2), 1996, pp. 239-243
Citations number
11
Categorie Soggetti
Information Science & Library Science","Computer Application, Chemistry & Engineering","Computer Science Interdisciplinary Applications",Chemistry,"Computer Science Information Systems
Journal title
Journal of chemical information and computer sciences → ACNP
ISSN journal
00952338
Volume
36
Issue
2
Year of publication
1996
Pages
239 - 243
Database
ISI
SICI code
0095-2338(1996)36:2<239:SEFCSD>2.0.ZU;2-V
Abstract
A recently developed program for estimating H-1-NMR chemical shifts ha s been interfaced to a structure generator. It provided predicted chem ical shifts for 89% of the protons occurring in ca. 110000 different c hemical environments of 24308 generated structures. It is possible to rank the structures by comparing measured and estimated chemical shift s.