The search for multivariate linear regression (MLR) in quantitative structure-property relationships (QSPR) is a hard problem, due to the dimension of the entire search space. A genetic algorithm (GA) was developed and assessed, to select proper descriptors for predicting the octan-1-ol/H2O partition coefficient of polychlorinated biphenyls. The GA was implemented as a Windows based FreePascal ...

In this study, quantitative structure-retention relationship (QSRR) methodology employed for modeling of the retention times of 16 banned pesticides in nano-liquid chromatography (nano-LC) column. Genetic algorithm-multiple linear regression (GA-MLR) method employed for developing global and consensus QSRR models. The best global GA-MLR model was established by adjusting GA parameters. Three de...

In order to investigate the generation of the 40 Hz steady-state response (SSR), auditory potentials evoked by clicks were recorded in 16 healthy subjects in two stimulating conditions. Firstly, repetition rates of 7.9 and 40 Hz were used to obtain individual middle latency responses (MLRs) and 40 Hz-SSRs, respectively. In the second condition, eight click trains were presented at a 40 Hz repet...

quantitative relationships between structures of twenty six of 2-mercaptoimidazoles as c-c chemokine receptor type 2 (ccr2) inhibitors were assessed. modeling of the biological activities of compounds of interest as a function of molecular structures was established by means of genetic algorithm multivariate linear regression (ga-mlr) and genetic algorithm (ga-ann). the results showed that, the...

Quantitative relationships between molecular structure and p56(lck) protein tyrosine kinase inhibitory activity of 50 flavonoid derivatives are discovered by MLR and GA-PLS methods. Different QSAR models revealed that substituent electronic descriptors (SED) parameters have significant impact on protein tyrosine kinase inhibitory activity of the compounds. Between the two statistical methods em...

Quantitative relationships between structures of twenty six of 2-mercaptoimidazoles as C-C chemokine receptor type 2 (CCR2) inhibitors were assessed. Modeling of the biological activities of compounds of interest as a function of molecular structures was established by means of genetic algorithm multivariate linear regression (GA-MLR) and genetic algorithm (GA-ANN). The results showed that, the...

On the set of 53 trypsin inhibitors the affinity to the covalent bound ligands is modeled using linear (MLR) and non-linear (ANN) methods. Each compound is represented by 343 chemical descriptors. The hypothesis was that linear models are not sufficiently flexible to yield the best model, because in MLR (multiple regression analysis) the number of variables (descriptors) is limited by the numbe...

Quantitative structure-retention relationships (QSRRs) are used to correlate paper chromatographic retention factors of disperse dyes with theoretical molecular descriptors. A data set of 23 compounds with known RF values was used. The genetic algorithm-multiple linear regression analysis (GA-MLR) with three selected theoretical descriptors was obtained. The stability and predictability of the ...