Molecular descriptors have been explored extensively. From these studies, it is known that a large number of descriptors are strongly correlated and capture similar characteristics of molecules. In this paper, we evaluate 919 Dragon-descriptors of 6 different categories by means of clustering. Also, we analyze these different categories of descriptors also find a subset of descriptors which are...

The recently introduced non-stochastic and stochastic bond-based linear indices are been generalized to codify chemical structure information for chiral drugs, making use of a trigonometric 3D-chirality correction factor. These improved modified descriptors are applied to several well-known data sets to validate each one of them. Particularly, Cramer's steroid data set has become a benchmark fo...

an important property that has been extensively studied in quantitative structure activityrelationship (qsar) is the chromatographic retention index. qsar study is suggested for theprediction of retention index of alkanes and alkenes compounds. modeling of the retention indexof alkanes and alkenes compounds as a function of molecular structures was established bydifferent chemometrics methods. ...

Quantitative structure-property relationships (QSPRs) for estimating aqueous solubility of organic compounds at 25 degrees C were developed based on a fuzzy ARTMAP and a back-propagation neural networks using a heterogeneous set of 515 organic compounds. A set of molecular descriptors, developed from PM3 semiempirical MO-theory and topological descriptors (first-, second-, third-, and fourth-or...

Molecular descriptors convert the chemical and structural information into mathematical language. They allow description of physical properties in numerical format. An important role this transformation is to provide an easier identification related substances, based on similarities between their molecular descriptors. This paper analyses different determined for main 2C-x DOx psychedelic phene...

A comprehensive DFT study of a set of oligo(p-phenylene vinylene) molecules is performed to understand the structural and electronic changes upon functionalization. These changes are rationalized within a model considering frontier molecular orbitals of the p-conjugated system and r-bonding orbital by which the functional group is attached to the host molecule. Two simple scalar quantum chemica...

Various methods (Hartree–Fock methods, semi-empirical Density Functional Theory, Molecular Mechanics) used to optimize a molecule structure feature the same basic approach but differ in mathematical approximations used. The geometry optimization procedure calculates energy at an initial of and then proceeds search new with lower energy. Using 3D structures collected from PubChem database, 20 am...

In the present study, quantitative structure-activity-relationship (QSAR) study on a group of sulfonamide Schiff-base inhibitors of Carbonic Anhydrase (CA) enzyme has been carried out using Codessa Pro methodology and software. Linear regression QSAR models of the biological activity (Ki) of 38 inhibitors of carbonic anhydrase CA-II isozyme were established with 12 different molecular descripto...