Get 20M+ Full-Text Papers For Less Than $1.50/day. Start a 14-Day Trial for You or Your Team.

Learn More →

Generation of Molecular Graphs for QSAR Studies

Generation of Molecular Graphs for QSAR Studies Doklady Chemistry, Vol. 402, Part 1, 2005, pp. 81–85. Translated from Doklady Akademii Nauk, Vol. 402, No. 3, 2005, pp. 348–352. Original Russian Text Copyright © 2005 by Mel’nikov, Palyulin, Zefirov. CHEMISTRY Generation of Molecular Graphs for QSAR Studies A. A. Mel’nikov, V. A. Palyulin, and Academician N. S. Zefirov Received January 27, 2005 The problem of searching for organic compounds can contain, in addition to the vertices corresponding to with a specified biological activity is one of the most non-hydrogen atoms, specific vertices, namely, sinks important challenges facing modern organic chemistry. and sources, used for linking the fragments. Generated The QSAR methodology is, as has been shown in prac- substituents can be both unit fragments and allowable tice, one of the rather efficient approaches to the solu- combinations of several fragments. A substituent can tion of this problem [1]. The essence of this method is contain several identical fragments. Inasmuch as sub- the following: First, using experimental data on biolog- stituents are created from separate fragments, a rather ical activities for a series of compounds, the so-called large number of substituents can be formed. QSAR equation is formulated, which makes it possible In this method, not all the http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Doklady Chemistry Springer Journals

Generation of Molecular Graphs for QSAR Studies

Mel’nikov, A.; Palyulin, V.; Zefirov, N.
Doklady Chemistry , Volume 402 (3) – Jun 3, 2005
Download PDF
5 pages

Loading next page...
 
/lp/springer-journals/generation-of-molecular-graphs-for-qsar-studies-kex5H21DDG

References (8)

Publisher
Springer Journals
Copyright
Copyright © 2005 by MAIK “Nauka/Interperiodica”
Subject
Chemistry; Chemistry/Food Science, general; Industrial Chemistry/Chemical Engineering
ISSN
0012-5008
eISSN
1608-3113
DOI
10.1007/s10631-005-0039-9
Publisher site
See Article on Publisher Site

Abstract

Doklady Chemistry, Vol. 402, Part 1, 2005, pp. 81–85. Translated from Doklady Akademii Nauk, Vol. 402, No. 3, 2005, pp. 348–352. Original Russian Text Copyright © 2005 by Mel’nikov, Palyulin, Zefirov. CHEMISTRY Generation of Molecular Graphs for QSAR Studies A. A. Mel’nikov, V. A. Palyulin, and Academician N. S. Zefirov Received January 27, 2005 The problem of searching for organic compounds can contain, in addition to the vertices corresponding to with a specified biological activity is one of the most non-hydrogen atoms, specific vertices, namely, sinks important challenges facing modern organic chemistry. and sources, used for linking the fragments. Generated The QSAR methodology is, as has been shown in prac- substituents can be both unit fragments and allowable tice, one of the rather efficient approaches to the solu- combinations of several fragments. A substituent can tion of this problem [1]. The essence of this method is contain several identical fragments. Inasmuch as sub- the following: First, using experimental data on biolog- stituents are created from separate fragments, a rather ical activities for a series of compounds, the so-called large number of substituents can be formed. QSAR equation is formulated, which makes it possible In this method, not all the

Journal

Doklady Chemistry – Springer Journals

Published: Jun 3, 2005

There are no references for this article.