Name
Title | ||
|---|---|---|
Symmetry considerations in Markovian chemicals 'in silico' design (MARCH-INSIDE) I: central chirality codification, classification of ACE inhibitors and prediction of σ-receptor antagonist activities |
Abstract | ||
|---|---|---|
The MARCH-INSIDE methodology has been generalized, by means of an exponential central symmetry factor, to codify chemical structure information for chiral drugs. In order to test the potential of this novel approach in drug design we have modeled the angiotensin-converting enzyme inhibitory activity of perindoprilate's @s-stereoisomer combinatorial library. A linear discriminant analysis (LDA) model classifies correctly 83.33% of active compounds and 94.12% of non-active ones in a training set, results that represent a total of 91.3% accuracy in classification. On the other hand, the model classifies 83.33% of these compounds in the predicting series. Only three isomers (those with higher activity) were used in the predicting set and the model classified all three very well. Similar predictive behavior was observed in a leave-1-out cross validation experiment. Canonical regression analysis corroborated the statistical quality of the models (Rcanc=0.79, with a P-level |
Year | DOI | Venue |
|---|---|---|
2003 | 10.1016/S0097-8485(02)00053-0 | Computational Biology and Chemistry |
Keywords | DocType | Volume |
markov's chains,higher activity,angiotensin-converting enzyme inhibitors,canonical regression analysis,central chirality codification,α-receptor antagonists,markovian chemical,qsar,drug design,ace inhibitor,chiral drug,active compound,receptor antagonist activity,training set,chemical structure information,angiotensin-converting enzyme inhibitory activity,symmetry,march-inside methodology,linear discriminant analysis,symmetry consideration,chiral topological indices,cross validation,angiotensin converting enzyme,chemical structure,linear regression,biological activity,molecular descriptor,regression analysis,comparative study,statistical significance | Journal | 27 |
Issue | ISSN | Citations |
3 | Computational Biology and Chemistry | 6 |
PageRank | References | Authors |
0.57 | 2 | 4 |
Name | Order | Citations | PageRank |
|---|---|---|---|
| Humberto González-Díaz | 1 | 43 | 6.21 |
| Ivan HernáNdez SáNchez | 2 | 6 | 0.57 |
| Eugenio Uriarte | 3 | 68 | 7.62 |
| Lourdes Santana | 4 | 54 | 4.09 |