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

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About: Development of QSAR models for predicting anti-HIV-1 activity using the Monte Carlo method Goto Sponge NotDistinct Permalink

An Entity of Type : http://linked.opendata.cz/ontology/domain/vavai/Vysledek, within Data Space : linked.opendata.cz associated with source document(s)

Attributes	Values
rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
rdfs:seeAlso	http://dx.doi.org/10.2478/s11532-012-0166-3
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 chemical bond). 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 random splits. 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 chemical bond). 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 random splits. (en)
Title	Development of QSAR models for predicting anti-HIV-1 activity using the Monte Carlo method Development of QSAR models for predicting anti-HIV-1 activity using the Monte Carlo method (en)
skos:prefLabel	Development of QSAR models for predicting anti-HIV-1 activity using the Monte Carlo method Development of QSAR models for predicting anti-HIV-1 activity using the Monte Carlo method (en)
skos:notation	RIV/00064165:_____/13:10210264!RIV14-MZ0-00064165
http://linked.open...avai/riv/aktivita	I
http://linked.open...avai/riv/aktivity	I
http://linked.open...iv/cisloPeriodika	3
http://linked.open...vai/riv/dodaniDat	2014
http://linked.open...aciTvurceVysledku	Raška, Ivan
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Všeobecná fakultní nemocnice v Praze / (nerozlišená součást)
http://linked.open...dnocenehoVysledku	69172
http://linked.open...ai/riv/idVysledku	RIV/00064165:_____/13:10210264
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	CORAL software; Balance of correlations; SMILES; anti-HIV-1 activity; QSAR (en)
http://linked.open.../riv/klicoveSlovo	Balance of correlations SMILES anti-HIV-1 activity CORAL software QSAR
http://linked.open...odStatuVydavatele	PL - Polská republika
http://linked.open...ontrolniKodProRIV	[E47A364ADD91]
http://linked.open...i/riv/nazevZdroje	Central European Journal of Chemistry
http://linked.open...in/vavai/riv/obor	CE
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	5 (xsd:int)
http://linked.open...UplatneniVysledku	2013
http://linked.open...v/svazekPeriodika	11
http://linked.open...iv/tvurceVysledku	Raška, Ivan Toropov, Andrey A. Benfenati, Emilio Gini, Giuseppina Toropova, Alla P.
http://linked.open...ain/vavai/riv/wos	000312878400008
issn	1895-1066
number of pages	10 (xsd:int)
http://bibframe.org/vocab/doi	10.2478/s11532-012-0166-3

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