An instrument for electronic odour sensing has been developed and used to classify many different materials, including beers, spirits and alcohols. The next stage in development is to begin to relate subjective odour descriptors (e.g. fruity, minty) to quantitative sensor array measurements. Both neural network and multivariate statistical techniques are required to accomplish this task . The u...

in this paper, the quantitative structure activity-relationship (qsar) of the ccr2b receptor inhibitors was scrutinized. firstly, the molecular descriptors were calculated using the dragon package. then, the stepwise multiple linear regressions (sw-mlr) and the genetic algorithm multiple linear regressions (ga-mlr) variable selection methods were subsequently employed to select and implement th...

This study presents some mathematical methods for estimating the critical properties of 40 different types of alkanes and their derivatives including critical temperature, critical pressure and critical volume. This algorithm used QSPR modeling based on graph theory, several structural indices, and geometric descriptors of chemical compounds. Multiple linear regression was used to estimate the ...

Classification models are generated to predict in vitro cytogenetic results for a diverse set of 383 organic compounds. Both k-nearest neighbor and support vector machine models are developed. They are based on calculated molecular structure descriptors. Endpoints used are the labels clastogenic or nonclastogenic according to an in vitro chromosomal aberration assay with Chinese hamster lung ce...

The property of any material is essentially determined by its microstructure. Numerical models are increasingly the focus of modern engineering as helpful tools for tailoring and optimization of custom-designed microstructures by suitable processing and alloy design. A huge variety of software tools is available to predict various microstructural aspects for different materials. In the general ...

A quantitative structure–property relationship (QSPR) study was performed to develop models those relate the structures of 150 drug organic compounds to their n-octanol–water partition coefficients (logPo/w). Molecular descriptors derived solely from 3D structures of the molecular drugs. A genetic algorithm was also applied as a variable selection tools in QSPR analysis. The models were constru...

Inhibition of COX-2 signaling has been one of the strategies to reduce occurrence and aggressiveness of many cancer types. Due to several side effects associated with the direct targeting of COX-2, inhibition of various other key players in COX-2 signaling like mPGES-1 is suggested. MF-63 is known to inhibit mPGES-1; a crucial component of COX-2 signaling. In this study, a quantitative structur...

One of the major economic alternatives to experimental toxicity testing is the use of quantitativestructure–activity relationships (QSARs) which are used in formulating regulatory decisions of environ-mental protection agencies. In this background, we havemodeled a large diverse group of 297 chemicalsfor their toxicity to Daphnia magna using mechanistically interpretable descriptors...