Development of QSAR models for predicting anti-HIV-1 activity using the Monte Carlo method
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11110%2F13%3A10210264" target="_blank" >RIV/00216208:11110/13:10210264 - isvavai.cz</a>
Alternative codes found
RIV/00064165:_____/13:10210264
Result on the web
<a href="http://dx.doi.org/10.2478/s11532-012-0166-3" target="_blank" >http://dx.doi.org/10.2478/s11532-012-0166-3</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.2478/s11532-012-0166-3" target="_blank" >10.2478/s11532-012-0166-3</a>
Alternative languages
Result language
angličtina
Original language name
Development of QSAR models for predicting anti-HIV-1 activity using the Monte Carlo method
Original language description
The CORAL software (http://www.insilico.eu/coral/) has been examined as a tool for modeling anti-HIV-1 activity by quantitative structure - activity relationships (QSAR) for three different sets: (i) TIBO derivatives (n=82) (ii) anti-HIV-1 activity of 2-amino-6-arylsulfonylbenzonitriles and their congeners (n=64), and (iii) the measured binding affinity for fullerene-based HIV-1 PR inhibitors (n=48). A new global invariant ATOMPAIR of the molecular structure which can be calculated with the simplified molecular input line entry system (SMILES) was studied. The ATOMPAIR is an indicator of the joint presence of pairs of chemical elements (F, Cl, Br, N, O, S, and P) and three types of bonds (double covalent bond, triple covalent bond, and stereo chemicalbond). Six random splits into sub-training, calibration, and test set were examined for each set. For the three aforementioned sets, the use of ATOMPAIR in the modeling process improves the predictive potential of the models for six rando
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
CE - Biochemistry
OECD FORD branch
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Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Central European Journal of Chemistry
ISSN
1895-1066
e-ISSN
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Volume of the periodical
11
Issue of the periodical within the volume
3
Country of publishing house
PL - POLAND
Number of pages
10
Pages from-to
371-380
UT code for WoS article
000312878400008
EID of the result in the Scopus database
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