FAST EVALUATION OF CHEMICAL DISTANCE BY TABU SEARCH ALGORITHM

Authors
KVASNICKA V POSPICHAL J
Citation
V. Kvasnicka et J. Pospichal, FAST EVALUATION OF CHEMICAL DISTANCE BY TABU SEARCH ALGORITHM, Journal of chemical information and computer sciences, 34(5), 1994, pp. 1109-1112
Citations number
26
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
34
Issue
5
Year of publication
1994
Pages
1109 - 1112
Database
ISI
SICI code
0095-2338(1994)34:5<1109:FEOCDB>2.0.ZU;2-3
Abstract
The concept of chemical distance is a principal formal tool of mathema tical chemistry oriented to organic synthesis design problem. Applicat ions of standard combinatorial methods (like the backtrack algorithm) to the evaluation of chemical distance are ineffective for larger mole cular graphs. A tabu search algorithm is applied for the evaluation of chemical distance. For smaller molecular graphs (say, up to 10-12 ver tices) it provides results that are closely (or even precisely) relate d to their exact values and moreover obtained in surprisingly short CP U time.