Screening of " drug-like" molecule from the molecular database produced through high throughput techniques and their large repositories requires robust classification. In our work, a set of heuristically chosen nine molecular descriptors including four from Lipinski's rule, were used as classification parameter for screening "drug-like" molecules. The robustness of classification was compared w...

In a previous work, we have introduced Neighborhood Behavior (NB) criteria for calculated molecular similarity metrics, based on the analysis of in vitro activity spaces that simultaneously monitor the responses of a compound with respect to an entire panel of biologically relevant receptors and enzymes. Now, these novel NB criteria will be used as a benchmark for the comparison of different in...

Research applications in chemoinformatics and toxicoinformatics increasingly use representations of molecules in the form of numerical descriptors that capture the structural characteristics and properties of molecules. These representations are useful for ADME/toxicity prediction, diversity analysis, library design, QSAR/QSPR, virtual screening, and other purposes. Molecular descriptors have r...

In principle, the InfraRed (IR) spectra have very appealing properties for QSAR research: they are generated in the range of low energy molecular interactions that play a fundamental role in life (e.g., for molecular recognition), and they are extremely specific fingerprints of the molecules. We compared the information carried by the fingerprint region of the IR spectra (1500-600 cm-1) with th...

structural codes vis-a-vis structural counts, like polynomials of a molecular graph, areimportant in computing graph-theoretical descriptors which are commonly known astopological indices. these indices are most important for characterizing carbon nanotubes(cnts). in this paper we have computed sadhana index (sd) for phenylenes and theirhexagonal squeezes using structural codes (counts). sadhan...

in this work, the structural and electronic properties of folic acid molecule on functionalized (7,0)zigzag single-walled carbon nanotube was studied in gas phase on the basis of density functionaltheory (dft). furthermore, covalent interaction of folic acid with single-walled carbon nanotube wasinvestigated and its quantum molecular descriptors and binding energies were calculated. the dftb3ly...

Organic salts of diclofenac were predicted by using computed molecular descriptors and multivariate partial least squares (PLS). The molecular descriptors including binding energy and surface area of salts were calculated by the use of Hyperchem and ChemPlus QSAR programs for Windows. Other physicochemical properties such as hydrogen acceptor for oxygen atoms, hydrogen acceptor for nitrogen ato...

In this article, at first, a quantitative structure–property relationship (QSPR) model for estimation of the normal boiling point of liquid amines is developed. QSPR study based multiple linear regression was applied to predict the boiling points of primary, secondary and tertiary amines. The geometry of all amines was optimized by the semi-empirical method AM1 and used to calculate different t...

We have investigated techniques for distinguishing between drugs and nondrugs using a set of molecular descriptors derived from semiempirical molecular orbital (AM1) calculations. The "drug" data set of 2105 compounds was derived from the World Drug Index (WDI) using a procedure designed to select real drugs. The "nondrug" data set was the Maybridge database. We have first investigated the dime...