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 | |
| Publication status | Published - 2014 |
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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 journal › Article
}
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
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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 -