The relationship between structure and inhibition activity on carbonic anhydrase I of a set of forty substituted 1,3,4-thiadiazoleand 1,3,4-thiadiazoline-disulfonamides has been investigated by using the Molecular Descriptors Family method. The molecular descriptors family has been generated starting with the information obtained from the compounds structure and the descriptors were calculated....

Entropy is a thermodynamic function in chemistry that, based on the number of possible configurations for given system or process, measures randomness and disorder molecules that process. Many problems arithmetic, biology, chemical graph theory, organic inorganic chemistry, other disciplines are resolved using distance-based entropy. A topological descriptor also connects certain physical aspec...

A scheme of a neural device intended for searching direct correlations between structures and properties of organic compounds without preliminary computation of molecular descriptors (that are invariant with respect to renumbering atoms in a molecule) is suggested. The invariance of a property with respect to renumbering atoms in a molecule is ensured by the architecture of the neural device, w...

A chemical graph is a model used to indicate combination. In molecular graph, vertices define atoms, and edges are represented as bonds. topological index single number characterize the of molecule. this article, we study properties some special chains. The polyphenyl chains with hexagons graphs aromatic organic compounds. key purpose article explore expected value Sombor, reduced average Sombo...

A comparative workflow, including linear and non-linear QSAR models, was carried out to evaluate the predictive accuracy of models and predict the inhibition activity of a series of aryl-substituted isobenzofuran-1(3H)-ones. The data set consisted of 34 compounds was classified into the training and test sets, randomly. Molecular descriptors were selected using the genetic algorithm (GA) as a f...

Elvitegravir is a new-generation drug which acts as an integrase inhibitor of the HIV virus. The potential inhibition has been tested from the clinical trial data. Here the work basically deals with the quantitative structure-activity relationship (QSAR) analysis by considering some of the physiochemical descriptors like molecular weight, logP, molar volume, and structural descriptors like Wine...

it is important to determine whether a candidate molecule is capable of penetrating the plasma-brain barrier indrug discovery and development. the aim of this paper is to establish a predictive model for plasma-brainbarrier penetration using simple descriptors the usefulness of the quantum chemical descriptors, calculated atthe level of the dft and he theories using 6-310* basis set for qsar st...

A data set of 181 diverse anionic surfactants has been investigated to relate the logarithm of critical micelle concentration (cmc) to the molecular structure using Comprehensive Descriptors for Structural and Statistical Analysis (CODESSA Pro) software. A fragment approach provided superior quantitative structure-property relationship (QSPR) models in terms of statistical characteristics and p...