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

Research output: Contribution to journalArticle

3 Citations (Scopus)

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 languageEnglish
Pages (from-to)1067-1073
Number of pages7
JournalStructural Chemistry
Volume25
Issue number4
DOIs
Publication statusPublished - 2014

Fingerprint

psychotropic drugs
Psychotropic Drugs
toxicity
logic
Monte Carlo method
Toxicity
Monte Carlo methods
phenothiazines
Phenothiazines
logarithms
entry
Antidepressive Agents
mice
drugs
computer programs
Pharmaceutical Preparations

Keywords

  • CORAL software
  • Monte Carlo method
  • Psychotropic drugs
  • QSAR
  • Toxicity

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Cite this

Building up QSAR model for toxicity of psychotropic drugs by the Monte Carlo method. / Gissi, Andrea; Toropov, Andrey A.; Toropova, Alla P.; Nicolotti, Orazio; Carotti, Angelo; Benfenati, Emilio.

In: Structural Chemistry, Vol. 25, No. 4, 2014, p. 1067-1073.

Research output: Contribution to journalArticle

Gissi, Andrea ; Toropov, Andrey A. ; Toropova, Alla P. ; Nicolotti, Orazio ; Carotti, Angelo ; Benfenati, Emilio. / Building up QSAR model for toxicity of psychotropic drugs by the Monte Carlo method. In: Structural Chemistry. 2014 ; Vol. 25, No. 4. pp. 1067-1073.
@article{aa72319e28f1495b837ee0c5d38ed683,
title = "Building up QSAR model for toxicity of psychotropic drugs by the Monte Carlo method",
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.",
keywords = "CORAL software, Monte Carlo method, Psychotropic drugs, QSAR, Toxicity",
author = "Andrea Gissi and Toropov, {Andrey A.} and Toropova, {Alla P.} and Orazio Nicolotti and Angelo Carotti and Emilio Benfenati",
year = "2014",
doi = "10.1007/s11224-013-0380-4",
language = "English",
volume = "25",
pages = "1067--1073",
journal = "Structural Chemistry",
issn = "1040-0400",
publisher = "Springer New York",
number = "4",

}

TY - JOUR

T1 - Building up QSAR model for toxicity of psychotropic drugs by the Monte Carlo method

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

KW - Psychotropic drugs

KW - QSAR

KW - Toxicity

UR - http://www.scopus.com/inward/record.url?scp=84905578564&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84905578564&partnerID=8YFLogxK

U2 - 10.1007/s11224-013-0380-4

DO - 10.1007/s11224-013-0380-4

M3 - Article

VL - 25

SP - 1067

EP - 1073

JO - Structural Chemistry

JF - Structural Chemistry

SN - 1040-0400

IS - 4

ER -