THE PHYSICAL AND chemical properties of a compound are a function of its molecular structure. Structure-property relationships are developed by finding one or more molecular descriptors that explain variations in the physical or chemical properties of a group of congeners/analogs. While some descriptors can be determined experimentally, deriving them from either the two-dimensional (2-D) or thr...

Previously reported rates of reaction between six mutant strains of the enzyme horseradish peroxidase (HRP) and a test substrate, 2-methoxyphenol, were found to correlate with characteristic binding distances computed using molecular simulation. The correlation (R(2) = 0.86) bears out a working hypothesis that, based on a quantitative structure-activity relationship (QSAR) we had previously dev...

Computer simulation and predictive models are widely used in engineering, much less considered in life sciences. We present an initiative aimed to establish a dialogue within the community of scientists, regulators, industry representatives, offering a platform which combines the predictive capability of computer models, with some explanation tools, which may be convincing and helpful for human...

Balaban index and Sum-Balaban index were used in various quantitative structureproperty relationship and quantitative structure activity relationship studies. In this paper, the unicyclic graphs with the second largest Balaban index and the second largest SumBalaban index among all unicyclic graphs on n vertices are characterized, respectively.

Computational chemistry and quantitative structureactivity relationships (QSAR) are foreseen to be extensively used in the implementation of the new REACH regulation for chemicals in Europe. However, for some compound groups the data are too few in number to permit both calibration and testing of a new model. Usage and previously developed or updated models are then viable alternatives. Perfluo...

The CDK framework provides a wide variety of cheminformatics functionality. Consequently a large variety of applications can be developed using this framework. One important application is the data mining of chemical information which requires a combination of cheminformatics and statistical tools. This article focusses on interfacing the CDK framework with the R [1] statistical environment for...

2.1.Date of QMRF: 06.11.2009 2.2.QMRF author(s) and contact details: [1]Dana Martin Molcode Ltd. Turu 2, Tartu, 51014, Estonia [email protected] http://www.molcode.com [2]Indrek Tulp Molcode model development team Molcode Ltd. Turu 2, Tartu, 51014, Estonia [email protected] http://www.molcode.com [3]Tarmo Tamm Molcode model development team Molcode Ltd. Turu 2, Tartu, 51014, Estonia models@mo...

Under the QSPR/QSAR paradigm, a comparative study is made of the known drug activity of as many as 15 anti-tubercular drugs vis-à-vis the computed quantum mechanical global reactivity descriptors like global hardness, global softness and global electrophilicity index. The comparative study reveals that the experimentally determined activity of drug molecules, including its variation with side s...

In this review, we take a survey of bioinformatics databases and quantitative structure-activity relationship studies reported in published literature. Databases from the most general to special cancer-related ones have been included. Most commonly used methods of structure-based analysis of molecules have been reviewed, along with some case studies where they have been used in cancer research....

Distributions on classifications are met wherever we work with categorical variables. A vast investigation has been done in developing methods for statistical analysis of nominal variables (e.g. variables with simple classification), partially are solved also problems for ordered classifications and classifications with assigned numbers. In this paper we propose a general model which enables us...