Quantitative relationships between molecular structure and azolo-adamantanes derivatives were discovered by different chemometric tools including factor analysis based multiple linear regressions (FA-MLR), principle component regression analysis (PCRA), and genetic algorithm-partial least squares GA-PLS. The FA-MLR describes the effect of geometrical and quantum indices on enzyme inhibition act...

Quantitative relationships between molecular structure and methionine aminopeptidase-2 inhibitory activity of a series of anthranilic acid sulfonamides derivatives were discovered by different chemometrics tools including FA-MLR, PCRA, GA-PLS. The quality of PCRA equation is better than those derived from FA-MLR. GA-PLS analysis indicated that the topological (IC4 and MPC06), constitutional (nf...

ABSTRACT Genetic algorithm (multiparameter linear regression; GA-MLR) and genetic algorithm-artificial neural network (GA-ANN) global models have been used for prediction of the toxicity of phenols to Tetrahymena pyriformis. The data set was divided into 150 molecules for training, 50 molecules for validation, and 50 molecules for prediction sets. A large number of descriptors were calculated a...

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...

Quantitative structure-property relationship (QSPR) analysis has been directed to a series of pure nonionic surfactants containing linear alkyl, cyclic alkyl, and alkey phenyl ethoxylates. Modeling of cloud point of these compounds as a function of the theoretically derived descriptors was established by multiple linear regression (MLR) and partial least squares (PLS) regression. In this study,...

Quantitative Structure-Property Relationship (QSPR) models for modeling and predicting thermodynamic properties such as the enthalpy of vaporization at standard condition (ΔH˚vap kJ mol-1) and normal temperature of boiling points (T˚bp K) of 57 mono and Polycyclic Aromatic Hydrocarbons (PAHs) have been investigated. The PAHs were randomly separated into 2 groups: training and test sets. A set o...