A new approach for predicting a wide range of physical and thermodynamic properties is proposed. It involves calculation of the molecular descriptors of a target compound of unknown properties, followed by regression of this vector of molecular descriptors versus a database of compounds with known descriptors and measured properties. The regression model, obtained for the descriptors of a targe...

Entropy is essential. a measure of system’s molecular disorder or unpredictability, since work produced by organized motion. theory offers profound understanding the direction spontaneous change for many commonplace events. A formal definition random graph exists. It deals with relational data’s probabilistic and structural properties. The lower-order distribution an ensemble attributed graphs ...

Using a support vector machine (SVM), three classification models were built to predict whether a compound is an active or weakly active inhibitor based on a dataset of 386 hepatitis C virus (HCV) NS5B polymerase NNIs (non-nucleoside analogue inhibitors) fitting into the pocket of the NNI III binding site. For each molecule, global descriptors, 2D and 3D property autocorrelation descriptors wer...

The protr package offers a unique and comprehensive toolkit for generating various numerical representation schemes of protein sequence. The descriptors included are extensively utilized in Bioinformatics and Chemogenomics research. The commonly used descriptors listed in protr include amino acid composition, autocorrelation, CTD, conjoint traid, quasi-sequence order, pseudo amino acid composit...

Over hundred new a priori global/local molecular descriptors that encoded steric, topological, electronic, hydrogen bonding, compositional and hydrophobic properties were generated for 16 b-lactams, and two partial least squares regression models were constructed and cross-validated. These a priori models (Q > 0.80, R > 0.95, SEV < 0.50) are comparable with the previously obtained computed mode...

The modified second Zagreb index, symmetric difference inverse and augmented index are among the molecular descriptors which have good correlations with some physicochemical properties (such as formation heat, total surface area, etc.) of chemical compounds. By a random cyclooctane chain, we mean graph saturated hydrocarbon containing at least two rings such that all cyclooctane, every ring is ...