This paper presents a density functional theory (DFT)/time-dependent DFT (TD-DFT) study on the lowest lying singlet and triplet excited states of 20 selected polybrominateddiphenyl ether (PBDE) congeners, with the solvation effect included in the calculations using the polarized continuum model (PCM). The results obtained showed that for most of the brominated diphenyl ether (BDE) congeners, th...

A general algorithm implementing a useful variant of quantum quantitative structure-property relationships (QQSPR) theory is described. Based on quantum similarity framework and previous theoretical developments on the subject, the present QQSPR procedure relies on the possibility to perform geometrical origin shifts over molecular density function sets. In this way, molecular collections attac...

One of considerable topics in chemistry is surveying the quantitative structure-property relationship between the structure of a molecule and chemical, physical and biological properties of it(QSPR). For this purpose, the form of molecule must be coded according to numbers. A common method, for coding the molecule structure, is to assign a graph to the molecule, where the vertices are atoms of ...

Novel atomic level AI topological indexes based on the adjacency matrix and distance matrix of a graph is used to code the structural environment of each atomic type in a molecule. These AI indexes, along with Xu index, are successfully extended to compounds with heteroatoms in terms of novel vertex degree v(m), which is derived from the valence connectivity delta(v) of Kier-Hall to resolve the...

A diagnostic test for a qSPR (quantitative Structure-Property Relationship) model was carried out using a series of statistical indicators for correctly classifying compounds into actives and non-actives. A previously reported qSPR model, able to characterize the aqueous solubility of drug-like compounds, was used in this study. Eleven statistical indicators like those used in medical diagnosti...

Fullerenes are sparingly soluble in many solvents. The dependence of fullerene’s solubility on molecular structure of the solvent must be understood in order to manage efficiently this class of compounds. To find such dependency ab initio quantum-chemical calculations in combination with quantitative structure–property relationship (QSPR) tool were used to model the solubility of fullerene C60 ...

Oral bioavailability of a drug compound is the significant property for potential drug candidates. Measuring this property can be costly and time-consuming. Quantitative structure-property relationships (QSPRs) are used to estimate the percentage of oral bioavailability, and they are an attractive alternative to experimental measurements. A data set of 217 drug and drug-like compounds with meas...

BACKGROUND Quantitative structure-activity relationships (QSAR) analysis of peptides is helpful for designing various types of drugs such as kinase inhibitor or antigen. Capturing various properties of peptides is essential for analyzing two-dimensional QSAR. A descriptor of peptides is an important element for capturing properties. The atom pair holographic (APH) code is designed for the descr...

The often observed scarcity of physical-chemical and well as toxicological data hampers the assessment of potentially hazardous chemicals released to the environment. In such cases Quantitative Structure-Activity Relationships/Quantitative Structure-Property Relationships (QSAR/QSPR) constitute an obvious alternative for rapidly, effectively and inexpensively generatng missing experimental valu...

A quantitative structure–property relationship (QSPR) study was performed to develop models those relate the structures of 150 drug organic compounds to their n-octanol–water partition coefficients (logPo/w). Molecular descriptors derived solely from 3D structures of the molecular drugs. A genetic algorithm was also applied as a variable selection tools in QSPR analysis. The models were constru...