The prediction of properties of molecules from their structure (QSAR) is basically a nonlinear regression problem. Neural networks are proven to be parsimonious universal approximators of nonlinear functions; therefore, they are excellent candidates for performing the nonlinear regression tasks involved in QSAR. However, their full potential can be exploited only in the framework of a rigorous ...

The JISC funded IRIOS (Integrated Research Input and Output System) project developed a demonstrator integrating research information input (projects) and output (publications) datasets allowing data to be linked and exported in CERIF format. C4D (CERIF for Datasets), extends this platform to manage research datasets as outputs from research projects. Although research datasets vary and are ext...

The overall aim of CERIF for Datasets (C4D) is to develop a framework for incorporating metadata into CERIF (the Common European Research Information Format) such that research organisations and researchers can better discover and make use of existing and future research datasets, wherever they may be held. CERIF provides a standardised way of managing and exchanging research information and ha...

background traditional digital subtraction angiography (dsa) is currently the gold standard diagnostic method for the diagnosis and evaluation of cerebral arteriovenous malformation (avm) and dural arteriovenous fistulas (davf). objectives the aim of this study was to analyze different less invasive magnetic resonance angiography (mra) images, time-resolved mra (tr-mra) and three-dimensional ti...

in this paper, we review novel techniques in the emerging field of spatiotemporal 4d pet imaging. we will discuss existing limitations in conventional dynamic pet imaging which involves independent reconstruction of dynamic pet datasets. various approaches that seek to attempt some or all of these limitations are reviewed in this work, including techniques that utilize iterative temporal smooth...

Based on descriptors of n-octanol/water partition coefficients (logKow), molecular connectivity indices, and quantum chemical parameters, several QSAR models were built to estimate the soil sorption coefficients (logKoc) of substituted anilines and phenols. Results showed that descriptor logKow plus molecular quantum chemical parameters gave poor regression models. Further study was performed t...

QSAR (quantitative structure-activity relationship) modeling is one of the well developed areas in drug development through computational chemistry. Similar molecules with just a slight variation in their structure can have quit different biological activity. This kind of relationship between molecular structure and change in biological activity is center of focus for QSAR Modeling. Predictions...

Fullerene (C60) is enhanced with pyrrolidine group to produce fulleropyrrolidine which is considered as one of the most important derivatives of fullerene. Fulleropyrrolidine is further modified in order to enhance its solubility which in turn could enhance its biological applications. Accordingly this work is dedicated to modify fulleropyrrolidine carbodithioic acid as NO2 group introduced at ...

In the present work, we have applied group quantitative structure–activity relationships (G-QSAR) for exploring the relationship between the structures of a new emerging family of 2-{[2-(1Himidazol-1-yl)ethyl]sulfanyl}-1H-benzimidazole derivatives and their antiprotozoal activities. We have developed descriptive models, in order to aid in further optimization and development of newer antiprotoz...