the solvatochromism of fluoresceine and its derivatives was studied in solvents of different hydrogen bond donor (hbd), hydrogen bond acceptor (hba), donor number (dn) and acceptor number (an) by their uv-vis spectra. results showed that position, intensity and shape of absorption bands change with type of solvent. these changes can be rationalized by solvatochromic parameters such as α, β, et ...

a quantitative structure-activity relationship (qsar) study was conducted for the prediction of inhibitory activity of 1-phenyl[2h]-tetrahydro-triazine-3-one analogues as inhibitors of 5-lipoxygenase. the inhibitory activities of the 1-phenyl[2h]-tetrahydro-triazine-3-one analogues modeled as a function of molecular structures using chemometrics methods such as multiple linear regression (mlr) ...

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...

Gene Expression Programming (GEP) is a novel genetic algorithm, a highly effective, stable random searching method. We take GEP to make models of Quantitative Structure-Retention Relationship (QSRR) for a series of oxygen-containing organic compounds of GC retention index, and compare the predictive results with Artificial Neural Network (ANN) and Multiple Linear Regression (MLR). The correlati...

Quantitative Structure-Property Relationship (QSPR) models for modeling and predicting thermodynamic properties such as the enthalpy of vaporization at standard condition (ΔH˚vap kJ mol-1) and normal temperature of boiling points (T˚bp K) of 57 mono and Polycyclic Aromatic Hydrocarbons (PAHs) have been investigated. The PAHs were randomly separated into 2 groups: training and test sets. A set o...

The antiviral drugs that inhibit human immunodeficiency virus (HIV) entry to the target cells are already in different phases of clinical trials. They prevent viral entry and have a highly specific mechanism of action with a low toxicity profile. Few QSAR studies have been performed on this group of inhibitors. This study was performed to develop a quantitative structure-activity relationship (...