Abstract
A modified version of the CORAL software (http://www.insilico.eu/coral) allows building up the classification model for the case of the Yes/No data on the anti-sarcoma activity of organic compounds. Three random splits into the sub-training, calibration, and test sets of the data for 3017 compounds were examined. The performance of the proposed approach is satisfactory. The average values of the statistical characteristics for external test set on three random splits are as follows: n=1173-1234, sensitivity = 0.8903±0.0390, specificity = 0.9869±0.0013, and accuracy = 0.9759±0.0043. Mechanistic interpretation of the suggested model is discussed.
| Original language | English |
|---|---|
| Article number | A004 |
| Pages (from-to) | 2741-2744 |
| Number of pages | 4 |
| Journal | Current Topics in Medicinal Chemistry |
| Volume | 12 |
| Issue number | 24 |
| Publication status | Published - 2012 |
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Keywords
- Anti-sarcoma activity
- Classification model
- CORAL software
- Monte Carlo method
- QSAR
ASJC Scopus subject areas
- Drug Discovery
Cite this
CORAL : Classification model for predictions of anti-sarcoma activity. / Toropov, A. A.; Toropova, A. P.; Benfenati, E.; Gini, G.; Leszczynska, D.; Leszczynski, J.
In: Current Topics in Medicinal Chemistry, Vol. 12, No. 24, A004, 2012, p. 2741-2744.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - CORAL
T2 - Classification model for predictions of anti-sarcoma activity
AU - Toropov, A. A.
AU - Toropova, A. P.
AU - Benfenati, E.
AU - Gini, G.
AU - Leszczynska, D.
AU - Leszczynski, J.
PY - 2012
Y1 - 2012
N2 - A modified version of the CORAL software (http://www.insilico.eu/coral) allows building up the classification model for the case of the Yes/No data on the anti-sarcoma activity of organic compounds. Three random splits into the sub-training, calibration, and test sets of the data for 3017 compounds were examined. The performance of the proposed approach is satisfactory. The average values of the statistical characteristics for external test set on three random splits are as follows: n=1173-1234, sensitivity = 0.8903±0.0390, specificity = 0.9869±0.0013, and accuracy = 0.9759±0.0043. Mechanistic interpretation of the suggested model is discussed.
AB - A modified version of the CORAL software (http://www.insilico.eu/coral) allows building up the classification model for the case of the Yes/No data on the anti-sarcoma activity of organic compounds. Three random splits into the sub-training, calibration, and test sets of the data for 3017 compounds were examined. The performance of the proposed approach is satisfactory. The average values of the statistical characteristics for external test set on three random splits are as follows: n=1173-1234, sensitivity = 0.8903±0.0390, specificity = 0.9869±0.0013, and accuracy = 0.9759±0.0043. Mechanistic interpretation of the suggested model is discussed.
KW - Anti-sarcoma activity
KW - Classification model
KW - CORAL software
KW - Monte Carlo method
KW - QSAR
UR - http://www.scopus.com/inward/record.url?scp=84883736269&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84883736269&partnerID=8YFLogxK
M3 - Article
C2 - 23368100
AN - SCOPUS:84883736269
VL - 12
SP - 2741
EP - 2744
JO - Current Topics in Medicinal Chemistry
JF - Current Topics in Medicinal Chemistry
SN - 1568-0266
IS - 24
M1 - A004
ER -