An important property that has been extensively studied in quantitative structure activityrelationship (QSAR) is the chromatographic retention index. QSAR study is suggested for theprediction of retention index of alkanes and alkenes compounds. Modeling of the retention indexof alkanes and alkenes compounds as a function of molecular structures was established bydifferent chemometrics methods. ...

It is important to determine whether a candidate molecule is capable of penetrating the plasma-brain barrier indrug discovery and development. The aim of this paper is to establish a predictive model for plasma-brainbarrier penetration using simple descriptors The usefulness of the quantum chemical descriptors, calculated atthe level of the DFT and HE theories using 6-310* basis set for QSAR st...

Novel molecular descriptors based on a leverage matrix similar to that defined in statistics and usually used for regression diagnostics are presented. This leverage matrix, called Molecular Influence Matrix (MIM), is here proposed as a new molecular representation easily calculated from the spatial coordinates of the molecule atoms in a chosen conformation. The proposed molecular descriptors a...

the present study is to study linear free energy relationships (lfers) for dechlorination ratesin cement/fe(ii) slurries of eight chlorinated hydrocarbons including carbon tetrachloride, chloroform produced from carbon tetrachloride, 1,1,1-trichloroethane, trichloroethylene produced from 1,1,2,2-tetrachloroethane, tetrachloroethylene, trichloroethylene, 1,1-dichloroethylene, and vinyl chloride,...

In this work the electrooxidation half-wave potentials of some Benzoxazines were predicted from their structural molecular descriptors by using quantitative structure-property relationship (QSAR) approaches. The dataset consist the half-wave potential of 40 benzoxazine derivatives which were obtained by DC-polarography. Descriptors which were selected by stepwise multiple selection procedure ar...

Structure – odor relationships (SOR) are key issues for the synthesis of new odorant molecules. But, this relation is hard to model, due to limited understanding of olfaction phenomena and the subjectivity of odor quantity and quality as stated in Rossitier’s review (1996). Many molecular descriptors are used to correlate molecule’s odor, but no universal rules emerge in this field. In this pap...