A fast method to obtain a quantitative structure-retention relationship is required in chromatography for the rapid optimization of chromatographic separation conditions. Chromatographic data of acidic drugs are analyzed by a computational chemical method to simulate chromatographic simulation. The direct interaction between a model phase and a drug is calculated as an energy value using the mo...

Background Quantitative Structure Activity Relationship (QSAR) is a difficult computational chemistry approach for beginner scientists and a time consuming one for even more experienced researchers. Method and Materials Ezqsar which is introduced here addresses both the issues. It considers important steps to have a reliable QSAR model. Besides calculation of descriptors using CDK library, hi...

A quantitative structure property relationship study of the flash point of a diverse set of 271 compounds provided a general three-parameter QSPR model (R(2) = 0.9020, R(2)(cv) = 0.8985, s = 16.1). Use of the experimental boiling point as a descriptor gives a three-descriptor equation with R(2) = 0.9529. Use of the boiling point predicted by a four-parameter reported relationship gives a three-...

A novel QSPR development technique is proposed with the aim to combine the advantages of the two methods most frequently applied. A quantitative structure-property relationship (QSPR) is developed using this technique to relate the molecular structures of 645 diverse organic compounds to their vapor pressures at 25 C expressed as logVP. The compounds are encoded with topological, electronic, ge...

Quantitative structure-property relationships (QSPR) of critical temperatures with small numbers of physically significant molecular descriptors are developed using the CODESSA (comprehensive descriptors for structural and statistical analysis) technique. A highly significant one-parameter model correlates to the critical temperatures of 76 hydrocarbons at R2 ) 0.953. A successful three-paramet...