The microcomputer OASIS system for predicting the biological activity of chemical compounds
Identifieur interne : 003601 ( Main/Exploration ); précédent : 003600; suivant : 003602The microcomputer OASIS system for predicting the biological activity of chemical compounds
Auteurs : Ovanes Mekenyan [Bulgarie] ; Stoyan Karabunarliev [Bulgarie] ; Danail Bonchev [Bulgarie]Source :
- Computers and Chemistry [ 0097-8485 ] ; 1989.
Abstract
A detailed description is presented of a program pack for calculating the biological activity of chemical compounds (drugs, pesticides, toxic agents, etc.). It is based on the OASIS method recently developed within which molecular structure is presented in a systematic manner by means of a large variety of topological, steric and electronic indices. In calculating the latter a number of quantumchemical methods are adopted. The microcomputer version (IBM-PC-compatible) includes a stepwise preliminary screening of the initial set of molecular descriptors thus diminishing strongly the risk for a chance correlation. The procedure produces the best combined mathematical models and their complete statistical evaluation. Numerical estimates for the program pack work are presented along with examples of its application to several series of biologically active compounds.
Url:
DOI: 10.1016/0097-8485(90)80046-5
Affiliations:
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It is based on the OASIS method recently developed within which molecular structure is presented in a systematic manner by means of a large variety of topological, steric and electronic indices. In calculating the latter a number of quantumchemical methods are adopted. The microcomputer version (IBM-PC-compatible) includes a stepwise preliminary screening of the initial set of molecular descriptors thus diminishing strongly the risk for a chance correlation. The procedure produces the best combined mathematical models and their complete statistical evaluation. Numerical estimates for the program pack work are presented along with examples of its application to several series of biologically active compounds.</div></front></TEI><affiliations><list><country><li>Bulgarie</li></country></list><tree><country name="Bulgarie"><noRegion><name sortKey="Mekenyan, Ovanes" sort="Mekenyan, Ovanes" uniqKey="Mekenyan O" first="Ovanes" last="Mekenyan">Ovanes Mekenyan</name></noRegion><name sortKey="Bonchev, Danail" sort="Bonchev, Danail" uniqKey="Bonchev D" first="Danail" last="Bonchev">Danail Bonchev</name><name sortKey="Karabunarliev, Stoyan" sort="Karabunarliev, Stoyan" uniqKey="Karabunarliev S" first="Stoyan" last="Karabunarliev">Stoyan Karabunarliev</name></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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