Over the last 20 years, extensive QSAR studies establish an attractive approach to the elucidation of the modern drug chemistry. In the recent years, constant increase in the performance of hardware and software transformed quantitative structure activity relationship (QSAR) and quantitative structure property relationship (QSPR) into powerful and widely used model for the prediction of many bi...

THE PHYSICAL AND chemical properties of a compound are a function of its molecular structure. Structure-property relationships are developed by finding one or more molecular descriptors that explain variations in the physical or chemical properties of a group of congeners/analogs. While some descriptors can be determined experimentally, deriving them from either the two-dimensional (2-D) or thr...

the quantitative structure-property relationship (qspr) method is used to develop the correlation between structures of refrigerants (198 compounds) and their critical temperature. molecular descriptors calculated from structure alone were used to represent molecular structures. a subset of the calculated descriptors selected using a genetic algorithm (ga) was used in the qspr model development...

toxicity of 38 aliphatic carboxylic acids was studied using non-linear quantitative structure-toxicityrelationship (qstr) models. the adaptive neuro-fuzzy inference system (anfis) was used to construct thenonlinear qstr models in all stages of study. two anfis models were developed based upon differentsubsets of descriptors. the first one used log ow k and lumo e as inputs and had good predicti...