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...

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. ...

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...

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...

Topological indices (molecular descriptors) are numerical values of a chemical structure and represented by graph. Molecular descriptors used in QSPR/QSAR modeling to determine structure’s physical, biological, properties. The cycle graphs symmetric for any number vertices. In this paper, recently defined neighborhood degree sum-based molecular polynomials studied. NM-polynomials some cycle-rel...

objective(s): a fast and reliable evaluation of the binding energy from a single conformation of a molecular complex is an important practical task. artificial neural networks (anns) are strong tools for predicting nonlinear functions which are used in this paper to predict binding energy. we proposed a structure that obtains binding energy using physicochemical molecular descriptions of the se...

New molecular descriptors, RED (Renyi entropy descriptors), based on the generalized entropies introduced by Renyi are presented. Topological descriptors based on molecular features have proven to be useful for describing molecular profiles. Renyi entropy is used as a variability measure to contract a feature-pair distribution composing the descriptor vector. The performance of RED descriptors ...

High-Throughput Screening (HTS) is widely used in the pharmaceutical industry to identify novel chemical starting points for drug discovery projects. The current study focuses on the relationship between molecular HTS hit rate and four common molecular descriptors: molecular lipophilicity (as described by ClogP), size (heavy atom count, HEV), degree of aromaticity content (Fsp3) and fraction of...

At the present theoretical study, DFT calculations were performed for elucidating thereaction, absorption energy and the quantum molecular descriptors including electronic chemical potential, chemical hardness, Homo, Lumo, band gap energy (Eg) and finding the most active nitrogen-doped graphene sheet (N-G) for absorption H2S, CH4, N2 and CO2 gases. Finally it found that nitrogen-doped gra...