Development of QSAR models for predicting anti-HIV-1 activity using the Monte Carlo method

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/00064165:_____/13:10210264

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Development of QSAR models for predicting anti-HIV-1 activity using the Monte Carlo method

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

Development of QSAR models for predicting anti-HIV-1 activity using the Monte Carlo method

Popis výsledku anglicky

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

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CE - Biochemie

OECD FORD obor

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Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2013

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Central European Journal of Chemistry

ISSN

1895-1066

e-ISSN

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Svazek periodika

11

Číslo periodika v rámci svazku

3

Stát vydavatele periodika

PL - Polská republika

Počet stran výsledku

10

Strana od-do

371-380

Kód UT WoS článku

000312878400008

EID výsledku v databázi Scopus

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