Abstract
A series of 53 1,2,4-benzotriazines as inhibitors of the sarcoma family of protein tyrosine kinases have been studied. The Monte Carlo method has been used as a tool to build up the quantitative structure-activity relationships for appropriate inhibition activity. The QSAR models were calculated with the representation of the molecular structure by the simplified molecular input-line entry system. Three various splits into training and test sets have been examined. The statistical quality of all build models is very good. The best calculated model had following statistical parameters: r 2 = 0.9843, q 2 = 0.9831 for the training set and r 2 = 0.9488, q 2 = 0.9300 for the test set. The structural indicators (alerts) for the increase and decrease in the inhibition activity have been defined. The computer-aided design of new potential sarcoma inhibitor derivatives has been presented by using defined structural alerts.
| Original language | English |
|---|---|
| Pages (from-to) | 283-290 |
| Number of pages | 8 |
| Journal | Medicinal Chemistry Research |
| Volume | 24 |
| Issue number | 1 |
| DOIs | |
| Publication status | Published - 2015 |
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Keywords
- Benzotriazines
- CORAL software
- Monte Carlo method
- QSAR
- SMILES
ASJC Scopus subject areas
- Pharmacology, Toxicology and Pharmaceutics(all)
- Organic Chemistry
Cite this
QSAR models for 1,2,4-benzotriazines as Src inhibitors based on Monte Carlo method. / Toropov, Andrey A.; Veselinović, Jovana B.; Veselinović, Aleksandar M.; Miljković, Filip N.; Toropova, Alla P.
In: Medicinal Chemistry Research, Vol. 24, No. 1, 2015, p. 283-290.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - QSAR models for 1,2,4-benzotriazines as Src inhibitors based on Monte Carlo method
AU - Toropov, Andrey A.
AU - Veselinović, Jovana B.
AU - Veselinović, Aleksandar M.
AU - Miljković, Filip N.
AU - Toropova, Alla P.
PY - 2015
Y1 - 2015
N2 - A series of 53 1,2,4-benzotriazines as inhibitors of the sarcoma family of protein tyrosine kinases have been studied. The Monte Carlo method has been used as a tool to build up the quantitative structure-activity relationships for appropriate inhibition activity. The QSAR models were calculated with the representation of the molecular structure by the simplified molecular input-line entry system. Three various splits into training and test sets have been examined. The statistical quality of all build models is very good. The best calculated model had following statistical parameters: r 2 = 0.9843, q 2 = 0.9831 for the training set and r 2 = 0.9488, q 2 = 0.9300 for the test set. The structural indicators (alerts) for the increase and decrease in the inhibition activity have been defined. The computer-aided design of new potential sarcoma inhibitor derivatives has been presented by using defined structural alerts.
AB - A series of 53 1,2,4-benzotriazines as inhibitors of the sarcoma family of protein tyrosine kinases have been studied. The Monte Carlo method has been used as a tool to build up the quantitative structure-activity relationships for appropriate inhibition activity. The QSAR models were calculated with the representation of the molecular structure by the simplified molecular input-line entry system. Three various splits into training and test sets have been examined. The statistical quality of all build models is very good. The best calculated model had following statistical parameters: r 2 = 0.9843, q 2 = 0.9831 for the training set and r 2 = 0.9488, q 2 = 0.9300 for the test set. The structural indicators (alerts) for the increase and decrease in the inhibition activity have been defined. The computer-aided design of new potential sarcoma inhibitor derivatives has been presented by using defined structural alerts.
KW - Benzotriazines
KW - CORAL software
KW - Monte Carlo method
KW - QSAR
KW - SMILES
UR - http://www.scopus.com/inward/record.url?scp=84934757543&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84934757543&partnerID=8YFLogxK
U2 - 10.1007/s00044-014-1132-8
DO - 10.1007/s00044-014-1132-8
M3 - Article
AN - SCOPUS:84934757543
VL - 24
SP - 283
EP - 290
JO - Medicinal Chemistry Research
JF - Medicinal Chemistry Research
SN - 1054-2523
IS - 1
ER -