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...

In this paper, quantitative–structure–toxicity–relationship (QSTR) models are developed for predicting the toxicity of halogen, sulfur and chlorinated aromatic compounds. Two sets of compounds, containing mainly halogen and sulfur inorganic compounds in the first set and chlorinated aromatic compounds in the second, are investigated for their toxicity level with the aid of the conceptual Densit...

Here, we present the AA-QSPR Db (Amino Acid Quantitative Structure Property Relationship Database): a novel, freely available web-resource of data pertaining to amino acids, both engineered and naturally occurring. In addition to presenting fundamental molecular descriptors of size, charge and hydrophobicity, it also includes online visualization tools for users to perform instant, interactive ...

Quantitative structure-property relationships on a large set of descriptors are developed for the melting points of a large set of monoand disubstituted benzenes (443 compounds). A correlation equation including nine descriptors (R2 ) 0.8373) is reported for the whole set of compounds, and six descriptor equations are given for the subsets of ortho-, meta-, and para-substituted compounds, respe...