6533b82efe1ef96bd12945c3
RESEARCH PRODUCT
Atom-based non-stochastic and stochastic bilinear indices: Application to QSPR/QSAR studies of organic compounds
Oscar Martínez-santiagoYovani Marrero-ponceYovani Marrero-ponceGerardo M. Casañola-martinGerardo M. Casañola-martinJuan A. Castillo-garitJuan A. Castillo-garitFrancisco Torrenssubject
Partition coefficientBoiling pointQuantitative structure–activity relationshipReaction rate constantChemistryComputational chemistryGeneral Physics and AstronomyMoleculeAtom (order theory)Bilinear interpolationOrganic chemistryPhysical and Theoretical ChemistryStability (probability)description
The recently introduced bilinear indices are applied to the QSAR/QSPR studies of heteroatomic molecules. These novel atom-based molecular fingerprints are used to predict the boiling point of 28 alkyl-alcohols and partition coefficient, specific rate constant and antibacterial activity of 34 2-furylethylenes derivatives. The obtained models are statistically significant and show rather very good stability in a cross-validation experiment. The comparison with other approaches exposes a good behavior of our method in this QSPR studies. The obtained results suggest that with the present method, it is possible to obtain a good estimation of physical, chemical and physicochemical properties for organic compounds.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2008-10-01 | Chemical Physics Letters |