Identification of Active Molecular Sites Using Quantum-Self-Similarity Measures.
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F01%3A27013111" target="_blank" >RIV/67985858:_____/01:27013111 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Identification of Active Molecular Sites Using Quantum-Self-Similarity Measures.
Original language description
A novel approach to construct QSAR model is proposed. Thid technique, based on the systematic use of quantum similarity measures a theoretical molecular descriptors, opens to possibility to localize and to identify the position of the bioactive part of drug molecules in situations, where the nature of the pharmacophore is not known. To test the reliability of this new approach, the method has been applied to the study of steroids binding to corticosteroid-binding human globulin. The studied molecules involved the set of 32 Cramer's steroids, often used as a benchmark set in QSAR studies. It has been shown that theoretical QSAR models based on the present procedure are superior to those derived from alternative existing approaches. In addition, a new method to measure the statistical significance of multiparameter QSAR models is also proposed.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
<a href="/en/project/OC%20D9.20" target="_blank" >OC D9.20: Chemical sructures, valences and structural similaritis from the analysis of pair density and related quantities</a><br>
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2001
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Chemical Information and Computer Science
ISSN
0095-2338
e-ISSN
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Volume of the periodical
41
Issue of the periodical within the volume
4
Country of publishing house
US - UNITED STATES
Number of pages
14
Pages from-to
978-991
UT code for WoS article
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EID of the result in the Scopus database
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