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...

In this chapter, we will look at what is meant by positivist research, and consider how a positivist approach to research leads to the use of experimental and quantitative methods. We will also be introducing you to the idea of research paradigms. This is important because carrying out research involves an understanding of the philosophy that underpins the research – or ‘paradigm’ – because thi...

This study gives a quantitative structure activity relationship (QSAR) correlation of the thirty five flavonoid derivatives having 1, 1-diphenyl-2-picrylhydrazyl (DPPH) radical scavenging activities reported by Seyoum et al. The study was performed using electrotopological state atom (E-state) parameter as descriptors. Stepwise regression analysis was used as a chemometric tool. The predictive ...

objective(s): the structure- activity relationship of a series of 36 molecules, showing l-type calcium channel blocking was studied using a qsar (quantitative structure–activity relationship) method. materials and methods: structures were optimized by the semi-empirical am1 quantum-chemical method which was also used to find structure-calcium channel blocking activity trends. several types of d...

MX and its analogs are synthesized and modeled by quantitative structure activity relationship (QSAR) study including comparative molecular field analysis (CoMFA). As a result, factors affecting this class of compounds have been found to be steric and electrostatic effects. Because hologram quantitative structure activity relationship (HQSAR) technique is based on the 2-dimensional descriptors,...

Dihydrofolate reductase is known for important role in cancer and microbial diseases and hence is considered as validated target for aforementioned diseases. Three dimensional quantitative structure activity relationship studies (3D-QSAR) involving comparative molecular field analysis (CoMFA) and comparative similarity indices analysis (CoMSIA) were performed using twenty two Pneumocystis carin...