0000000000447662
AUTHOR
J. Jaén-oltra
Calculation of chromatographic properties of barbiturates by molecular topology
A study has been made of the relationship between the RF values obtained by thin layer chromatography for a group of barbiturates and the connectivity indices proposed by Kier and Hall. By using multivariable regression we obtained the corresponding connectivity functions, which were selected on the basis of their respective statistics parameters. The regression analysis of the connectivity functions shows a correct prediction of the experimental elution sequence for this group of molecules on silicagel with two mobile phases of different polarity. The corresponding random and stability studies of the different prediction models selected were carried out, demonstrating good stability and nu…
Artificial neural network applied to prediction of fluorquinolone antibacterial activity by topological methods.
A new topological method that makes it possible to predict the properties of molecules on the basis of their chemical structures is applied in the present study to quinolone antimicrobial agents. This method uses neural networks in which training algorithms are used as well as different concepts and methods of artificial intelligence with a suitable set of topological descriptors. This makes it possible to determine the minimal inhibitory concentration (MIC) of quinolones. Analysis of the results shows that the experimental and calculated values are highly similar. It is possible to obtain a QSAR interpretation of the information contained in the network after the training has been carried …
Correlation of pharmacological properties of a group of beta-blocker agents by molecular topology.
Abstract The molecular connectivity method has been applied to the study of pharmacological properties, among which are found the angor treatment dose, α-distribution half-life and intravenous LD50 in mouse, of a group of β-blocker agents, verifying its application in the prediction of theoretic values for said pharmacological properties. To do this, the obtained multiple regression functions of the corresponding connectivity indices were used in relation with the experimental values of the properties, which are accompanied by the statistical parameters used in their selection criteria, as well as the corresponding random and cross-validation studies of said functions, which corroborate the…
Prediction of chromatographic parameters for some anilines by molecular connectivity
The possible relation existing between RF values obtained by thin-layer chromatography for a group of anilines with connectivity indices proposed by Kier and Hall has been studied. Using multivariable regression the corresponding connectivity functions, selected for their respective correlation coefficients, standard deviations, Snedecor's F and Student's t were obtained. Regression analysis of the connectivity functions gives a correct prediction of the experimental elution sequence for this group of substances on silica gel stationary phases and various mobile phases of different polarity. The corresponding random and stability studies of the different prediction models selected were carr…