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...

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...

Mixed-integer two-stage stochastic programs with fixed recourse matrix, random recourse costs, technology matrix, and right-hand sides are considered. Quantitative continuity properties of its optimal value and solution set are derived when the underlying probability distribution is perturbed with respect to an appropriate probability metric.

Activity-based transportation models have set the standard for modelling travel demand for the last decade. It seems common practice nowadays to collect the data to estimate these activity-based transportation models by means of activity diaries. This paper explores potential advantages and disadvantages that may occur in the collection of this type of data by means of a hand-held computer-assi...

Distance energy of a graph G is a recent energy-type invariants, defined as the absolute deviation of the eigenvalues of the distance matrix of G. It is a useful molecular descriptor in QSPR modelling, as demonstrated by Consonni and Todeschini in [MATCH Commun. Math. Comput. Chem. 60 (2008), 3–14]. We describe here the distance spectrum and energy of the join-based compositions of regular grap...