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-...

This paper provides an overview of recently developed two dimensional (2D) fragment-based QSAR methods as well as other multi-dimensional approaches. In particular, we present recent fragment-based QSAR methods such as fragment-similarity-based QSAR (FS-QSAR), fragment-based QSAR (FB-QSAR), Hologram QSAR (HQSAR), and top priority fragment QSAR in addition to 3D- and nD-QSAR methods such as comp...

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...

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 ...