Chronic myelogenous leukemia (CML) which is resulted from the BCR-ABL tyrosine kinase (TK) chimeric oncoprotein, is a malignant clonal disorder of hematopoietic stem cells. Imatinib is used as an inhibitor of BCR-ABL TK in the treatment of CML patients. The main object of the present manuscript is focused on constructing quantitative activity relationships (QSARs) models for the prediction of inhibition potencies of a large series of imatinib derivatives against BCR-ABL TK. Herren, the inbuilt Monte Carlo algorithm of CORAL software is employed to develop QSAR models. The SMILES notations of chemical structures are used to compute the descriptor of correlation weights (CWs). QSAR models are established using the balance of correlation method with the index of ideality of correlation (IIC). The data set of 306 molecules is randomly divided into three splits. In QSAR modeling, the numerical value of R2, Q2, and IIC for the validation set of splits 1 to 3 are in the range of 0.7180–0.7755, 0.6891–0.7561, and 0.4431–0.8611 respectively. The numerical result of $${CR}_{p}^{2}$$ CR p 2 > 0.5 for all three constructed models in the Y-randomization test validate the reliability of established models. The promoters of increase/decrease for pIC50 are recognized and used for the mechanistic interpretation of structural attributes.

A new implemented quantitative structure-property relationships (QSPR) method, whose descriptors achieved from bidimensional images, was suggested for the predicting of acidity constant (pK a ) of various acid. The resulted descriptors were subjected to principal component analysis (PCA) and the most significant principal components (PCs) were extracted. Multivariate image analysis applied to QSPR modeling was done by means of principal component-least squares support vector machine (PC-LSSVM) methods. The resulted model showed high prediction ability with root mean square error of prediction of 0.0195 for PC-LSSVM.

Worldwide, various types of pepper are used in food as an additive due to their unique pungency, aroma, taste, and color. This spice is valued by its pungency contributed by the alkaloid piperine and aroma attributed to volatile essential oils. The essential oils are composed of volatile organic compounds (VOCs) with different concentrations and ratios. The aim of the present work is to develop a reliable QSPR model for retention indices (RI) of 273 identified VOCs of different types of peppers. The inbuilt Monte Carlo algorithm of CORAL software is used to generate QSPR models by using the hybrid optimal descriptor extracted from the combination of SMILES and HFG (hydrogen-filled graph). The whole dataset of 273 VOCs is used to make ten splits, each of which is further divided into four sets: active training, passive training, calibration, and validation. The balance of correlation method with four target functions i.e. TF0 (WIIC = WCII = 0), TF1 (WIIC = 0.5 & WCII = 0), TF2 (WIIC = 0 & WCII = 0.3) and TF3 (WIIC = 0.5 &WCII = 0.3) is used. The result of the statistical parameter of each target function is compared with each other. The simultaneous application of the index of ideality of correlation (IIC) and correlation intensity index (CII) improves the predictive potential of the model. The best model is judged on the basis of the numerical value of R2 of the validation set. The statistical result of the best model for the validation set of split 6 computed by TF3 (WIIC = 0.5 &WCII = 0.3) is R2 = 0.9308, CCC = 0.9588, IIC = 0.7704, CII = 0.9549, Q2 = 0.9281 and RMSE = 0.544. The promoters of increase/decrease for RI are also extracted using the best model (split 6).

A quantitative structure-property relationship (QSPR) study is suggested for the prediction of mobilities (m) of benzoaromatic carboxylates. Ab initio theory was used to calculate some quantum chemical descriptors including electrostatic potentials and local charges at each atom, HOMO and LUMO energies, etc. Also, Dragon software was used to calculate some descriptors such as WIHM and GETAWAY. Modeling of the mobility of benzoaromatic carboxylate derivatives as a function of molecular structures was established by means of the least squares support vector machines (LS-SVM). This model was applied for the prediction of the mobility of benzoaromatic carboxylates, which were not in the modeling procedure. The resulted model showed high prediction ability with root mean square error of prediction (RMSEP) of 3.734, 1.931 and 0.018 for MLR, PLS and LS-SVM, respectively. Results have shown that the introduction of LS-SVM for quantum chemical, WIHM and GETAWAY descriptors drastically enhances the ability of prediction in QSAR studies superior to multiple linear regression (MLR) and partial least squares (PLS).