BACKGROUND Measures of similarity for chemical molecules have been developed since the dawn of chemoinformatics. Molecular similarity has been measured by a variety of methods including molecular descriptor based similarity, common molecular fragments, graph matching and 3D methods such as shape matching. Similarity measures are widespread in practice and have proven to be useful in drug discov...

ChemVassa, a new chemical structure search technology, was developed to allow rapid in silico screening of compounds for hit and hit-to-lead identification in drug development. It functions by using a novel type of molecular descriptor that examines, in part, the structure of the small molecule undergoing analysis, yielding its "information signature." This descriptor takes into account the ato...

Stereochemistry is an important determinant of a molecule's biological activity. Stereoisomers can have different degrees of efficacy or even opposing effects when interacting with a target protein. Stereochemistry is a molecular property difficult to represent in 2D-QSAR as it is an inherently three-dimensional phenomenon. A major drawback of most proposed descriptors for 3D-QSAR that encode s...

The EVA descriptor is derived from fundamental IR and Raman range molecular vibrational frequencies. EVA is sensitive to 3-D structure, but has an advantage over field-based 3-D QSAR methods inasmuch as it is invariant to both translation and rotation of the structures concerned and thus structural superposition is not required. The latter property and the demonstration of the effectiveness of ...

Introduction: to identify the pattern-reversal visual evoked potential (PRVEP) waveform descriptor by evaluating discrete wavelet transform (DWT) in order to optimize stimulus in the diagnosis of anisometropia amblyopia. Materials and Methods: The PRVEP testing was performedfor 31 normal individuals and 35 patients with amblyopia. The stimuli were consisted of spatial frequencies of 1, 2, and 4...

In this paper, we consider a molecular descriptor called the Wiener polarity index, which is defined as the number of unordered pairs of vertices at distance three in a graph. Molecular descriptors play a fundamental role in chemistry, materials engineering, and in drug design since they can be correlated with a large number of physico-chemical properties of molecules. As the main result, we de...

This study aims to investigate the optimized structure and parameters of carisoprodol from DFT/B3LYP/6-31G(d,p) level theory. The molecular electrostatic potential (MEP) map signifies that positive across hydrogen amine group (NH2) negative around carbonyl groups (C=O). HOMO-LUMO energy gap was found be 8.1064 eV. global local reactivity describe possible chemical reactive sites in molecule. to...