Abstract
The optimization of correlation weights scheme has been applied to model Peripheral Benzodiazepine Receptor (PBR) binding affinity (ovary and cortex) and PBR binding selectivity (peripheral versus central benzodiazepine receptor) of 2-phenylimidazo[1,2-a]pyridineacetamides. In the present study, optimal descriptors based on Simplified Molecular Input Line Entry System (SMILES) notation have been used for the modeling purpose. The optimized descriptor formulated based on the data of training set generated statistically acceptable relations (for PBR cortex, q2 = 0.717, r2 = 0.756; for PBR ovary, q2 = 0.836, r2 = 0.852; for PBR cortex selectivity, q2 = 0.732, r2 = 0.784; for PBR ovary selectivity, q2 = 0.828, r2 = 0.845). When the relations of PBR binding affinity or selectivity with the optimized molecular descriptor formulated based on the data of the training set was used for the calculation of the corresponding response parameters of the test set, rPred 2 values were found to be satisfactory (for PBR cortex, 0.692; for PBR ovary, 0.682; for PBR ovary selectivity, 0.772) except in the case of PBR cortex selectivity (rPred 2 being 0.321). The results indicate promising potential of the optimization of correlation weights based on SMILES notation in modeling studies.
| Original language | English |
|---|---|
| Pages (from-to) | 460-468 |
| Number of pages | 9 |
| Journal | QSAR and Combinatorial Science |
| Volume | 26 |
| Issue number | 4 |
| DOIs | |
| Publication status | Published - Apr 2007 |
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Keywords
- Optimal descriptor
- Peripheral benzodiazepine receptor
- QSAR
- SMILES
ASJC Scopus subject areas
- Discrete Mathematics and Combinatorics
- Pharmacology
Cite this
QSAR modeling of peripheral versus central benzodiazepine receptor binding affinity of 2-phenylimidazo[1,2-a]pyridineacetamides using optimal descriptors calculated with SMILES. / Roy, Kunal; Toropov, Andrey; Raska, Ivan.
In: QSAR and Combinatorial Science, Vol. 26, No. 4, 04.2007, p. 460-468.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - QSAR modeling of peripheral versus central benzodiazepine receptor binding affinity of 2-phenylimidazo[1,2-a]pyridineacetamides using optimal descriptors calculated with SMILES
AU - Roy, Kunal
AU - Toropov, Andrey
AU - Raska, Ivan
PY - 2007/4
Y1 - 2007/4
N2 - The optimization of correlation weights scheme has been applied to model Peripheral Benzodiazepine Receptor (PBR) binding affinity (ovary and cortex) and PBR binding selectivity (peripheral versus central benzodiazepine receptor) of 2-phenylimidazo[1,2-a]pyridineacetamides. In the present study, optimal descriptors based on Simplified Molecular Input Line Entry System (SMILES) notation have been used for the modeling purpose. The optimized descriptor formulated based on the data of training set generated statistically acceptable relations (for PBR cortex, q2 = 0.717, r2 = 0.756; for PBR ovary, q2 = 0.836, r2 = 0.852; for PBR cortex selectivity, q2 = 0.732, r2 = 0.784; for PBR ovary selectivity, q2 = 0.828, r2 = 0.845). When the relations of PBR binding affinity or selectivity with the optimized molecular descriptor formulated based on the data of the training set was used for the calculation of the corresponding response parameters of the test set, rPred 2 values were found to be satisfactory (for PBR cortex, 0.692; for PBR ovary, 0.682; for PBR ovary selectivity, 0.772) except in the case of PBR cortex selectivity (rPred 2 being 0.321). The results indicate promising potential of the optimization of correlation weights based on SMILES notation in modeling studies.
AB - The optimization of correlation weights scheme has been applied to model Peripheral Benzodiazepine Receptor (PBR) binding affinity (ovary and cortex) and PBR binding selectivity (peripheral versus central benzodiazepine receptor) of 2-phenylimidazo[1,2-a]pyridineacetamides. In the present study, optimal descriptors based on Simplified Molecular Input Line Entry System (SMILES) notation have been used for the modeling purpose. The optimized descriptor formulated based on the data of training set generated statistically acceptable relations (for PBR cortex, q2 = 0.717, r2 = 0.756; for PBR ovary, q2 = 0.836, r2 = 0.852; for PBR cortex selectivity, q2 = 0.732, r2 = 0.784; for PBR ovary selectivity, q2 = 0.828, r2 = 0.845). When the relations of PBR binding affinity or selectivity with the optimized molecular descriptor formulated based on the data of the training set was used for the calculation of the corresponding response parameters of the test set, rPred 2 values were found to be satisfactory (for PBR cortex, 0.692; for PBR ovary, 0.682; for PBR ovary selectivity, 0.772) except in the case of PBR cortex selectivity (rPred 2 being 0.321). The results indicate promising potential of the optimization of correlation weights based on SMILES notation in modeling studies.
KW - Optimal descriptor
KW - Peripheral benzodiazepine receptor
KW - QSAR
KW - SMILES
UR - http://www.scopus.com/inward/record.url?scp=34250615587&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=34250615587&partnerID=8YFLogxK
U2 - 10.1002/qsar.200630072
DO - 10.1002/qsar.200630072
M3 - Article
AN - SCOPUS:34250615587
VL - 26
SP - 460
EP - 468
JO - QSAR and Combinatorial Science
JF - QSAR and Combinatorial Science
SN - 1611-020X
IS - 4
ER -