COMPUTER-SEARCH FOR ENERGY-CONSUMING ORGANIC-COMPOUNDS WITH DESIRED PHYSICOCHEMICAL PARAMETERS

Authors
SHLYAPOCHNIKOV VA SMIRNOV BB EVTUSHENKO AV
Citation
Va. Shlyapochnikov et al., COMPUTER-SEARCH FOR ENERGY-CONSUMING ORGANIC-COMPOUNDS WITH DESIRED PHYSICOCHEMICAL PARAMETERS, Russian chemical bulletin, 45(9), 1996, pp. 2051-2059
Citations number
28
Categorie Soggetti
Chemistry
Journal title
Russian chemical bulletin → ACNP
ISSN journal
10665285
Volume
45
Issue
9
Year of publication
1996
Pages
2051 - 2059
Database
ISI
SICI code
1066-5285(1996)45:9<2051:CFEOWD>2.0.ZU;2-8
Abstract
A new method for computer searching for energy-consuming organic compo unds (EOC) with desired physicochemical properties has been developed. The method is based on a specific multilevel system of efficient para metric and ''quasi-structural'' selection criteria specially oriented to the search for EOC. This method makes it possible to perform the se arch in the area of practically significant empirical formulae (not le ss than 15 atoms).