Prediction of capillary gas chromatographic retention times of fatty acid methyl esters in human blood using MLR, PLS and back-propagation artificial neural networks.

Quantitative structure-retention relationship (QSRR) models correlating the retention times of fatty acid methyl esters in high resolution capillary gas chromatography and their structures were developed based on non-linear and linear modeling methods. Genetic algorithm (GA) was used for the selection of the variables that resulted in the best-fitted models. Gravitational index (G2), number of cis double bond (NcDB) and number of trans double bond (NtDB) were selected among a large number of descriptors.

Modeling the antileishmanial activity screening of 5-nitro-2-heterocyclic benzylidene hydrazides using different chemometrics methods.

QSAR analysis for modeling the antileishmanial activity screening of a series of 49 nitro derivatives of Hydrazides were carried out using different Chemometrics methods. First, a large number of descriptors were calculated using Hyperchem, Mopac and Dragon softwares. Then, a suitable number of these descriptors were selected using multiple linear regression (MLR) technique.