Building up QSAR model for toxicity of psychotropic drugs by the Monte Carlo method

Andrea Gissi; Andrey A. Toropov; Alla P. Toropova; Orazio Nicolotti; Angelo Carotti; Emilio Benfenati

doi:10.1007/s11224-013-0380-4

Building up QSAR model for toxicity of psychotropic drugs by the Monte Carlo method

Andrea Gissi, Andrey A. Toropov, Alla P. Toropova, Orazio Nicolotti, Angelo Carotti, Emilio Benfenati

Istituto di Ricerche Farmacologiche "Mario Negri"

Research output: Contribution to journal › Article › peer-review

Abstract

The CORAL (CORrelation And Logic) software can be used to build up the quantitative structure-property/activity relationships (QSPR/QSAR) with optimal descriptors calculated with the simplified molecular input line entry system. We used the CORAL to build up QSAR for toxicity of psychotropic drugs (phenothiazines, antidepressants, and anxiolitics). The acute toxicity data of drugs to mouse (oral LD50, mg/kg) were taken in the literature. These values were converted into pLD50, i.e., negative decimal logarithm of the LD50 expressed in mmol/kg. The statistical quality of the models for "invisible" validation set (compounds which are not involved in building up model) is quite good.

Original language	English
Pages (from-to)	1067-1073
Number of pages	7
Journal	Structural Chemistry
Volume	25
Issue number	4
DOIs	https://doi.org/10.1007/s11224-013-0380-4
Publication status	Published - 2014

Keywords

CORAL software
Monte Carlo method
Psychotropic drugs
QSAR
Toxicity

ASJC Scopus subject areas

Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1007/s11224-013-0380-4

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abstract = "The CORAL (CORrelation And Logic) software can be used to build up the quantitative structure-property/activity relationships (QSPR/QSAR) with optimal descriptors calculated with the simplified molecular input line entry system. We used the CORAL to build up QSAR for toxicity of psychotropic drugs (phenothiazines, antidepressants, and anxiolitics). The acute toxicity data of drugs to mouse (oral LD50, mg/kg) were taken in the literature. These values were converted into pLD50, i.e., negative decimal logarithm of the LD50 expressed in mmol/kg. The statistical quality of the models for {"}invisible{"} validation set (compounds which are not involved in building up model) is quite good.",

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AU - Gissi, Andrea

AU - Toropov, Andrey A.

AU - Toropova, Alla P.

AU - Nicolotti, Orazio

AU - Carotti, Angelo

AU - Benfenati, Emilio

PY - 2014

Y1 - 2014

N2 - The CORAL (CORrelation And Logic) software can be used to build up the quantitative structure-property/activity relationships (QSPR/QSAR) with optimal descriptors calculated with the simplified molecular input line entry system. We used the CORAL to build up QSAR for toxicity of psychotropic drugs (phenothiazines, antidepressants, and anxiolitics). The acute toxicity data of drugs to mouse (oral LD50, mg/kg) were taken in the literature. These values were converted into pLD50, i.e., negative decimal logarithm of the LD50 expressed in mmol/kg. The statistical quality of the models for "invisible" validation set (compounds which are not involved in building up model) is quite good.

AB - The CORAL (CORrelation And Logic) software can be used to build up the quantitative structure-property/activity relationships (QSPR/QSAR) with optimal descriptors calculated with the simplified molecular input line entry system. We used the CORAL to build up QSAR for toxicity of psychotropic drugs (phenothiazines, antidepressants, and anxiolitics). The acute toxicity data of drugs to mouse (oral LD50, mg/kg) were taken in the literature. These values were converted into pLD50, i.e., negative decimal logarithm of the LD50 expressed in mmol/kg. The statistical quality of the models for "invisible" validation set (compounds which are not involved in building up model) is quite good.

KW - CORAL software

KW - Monte Carlo method

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KW - QSAR

KW - Toxicity

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Building up QSAR model for toxicity of psychotropic drugs by the Monte Carlo method

Abstract

Keywords

ASJC Scopus subject areas

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