Nanotechnology that develops novel materials at size of 100 nm or less has become one of
the most promising areas of human endeavor. Because of their intrinsic properties …

The central axiom of science purports the explanation of every natural phenomenon using
all possible logics coming from pure as well as mixed scientific background. The quantitative …

We developed a predictive Quantitative Structure–Property Relationship (QSPR) for the
refractive indices of 234 structurally diverse polymers. The model involves a single …

In recent years, one of the promising approaches in the QSAR modeling Monte Carlo
optimization approach as conformation independent method, has emerged. Monte Carlo …

Optimal descriptors calculated with simplified molecular input line entry system (SMILES),
hydrogen-suppressed molecular graph (HSG), hydrogen-filled molecular graph (HFG), and …

The major problem associated with principal component regression (PCR), especially in
QSAR studies, is that this model extracts the eigenvectors solely from the matrix of predictor …

The quantitative activity relationships (QSARs) of the radical scavenging activities of 96
natural antioxidants based on the graph of atomic orbitals by CORAL software. The QSAR …

The technique of constructing optimal descriptors calculated with the Simplified molecular
input line entry system (SMILES) is described. SMILES based optimal descriptors and …

The performances of the three novel QSAR algorithms, principal component-artificial neural
network modeling method combining with three factor selection procedures named …

Aromatic amines are prevalently used in a wide variety of industries and are ubiquitous in
foods and environment. Many of this class of compounds are potentially mutagenic or even …