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...

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...

objective: the aim of this study was to estimate the cheminformatics and qualitative structure-activity relationship (qsar) of cinnamaldehyde and eugenol. the effects of cinnamaldehyde and eugenol on the viability, doubling time and adipogenic or osteogenic differentiations of human adipose-derived mesenchymal stem cells (hascs) were also investigated.  materials and methods: qsar and toxicity ...

binary logistic regression (blr) has been developed as non-linear models to establish quantitative structure- activity relationships (qsar) between structural descriptors and biochemical activity of carbonic anhydrase inhibitors. using a training set consisted of 21 compounds with known ki values, the model was trained and tested to solve two-class problems as active or inactive on the basis of...