CORAL: Quantitative Structure Retention Relationship (QSRR) of flavors and fragrances compounds studied on the stationary phase methyl silicone OV-101 column in gas chromatography using correlation intensity index and consensus modelling

Monte Carlo based QSGFEAR: prediction of Gibb's free energy of activation at different temperatures using SMILES based descriptors

“…The prevalence of each feature in the active training (ATRN) and calibration (CAL) sets may be used to determine the quality of the split. 53–56 where, P ( A k ) and P ′( A k ) is the probability of attribute A k in the ATRN set and CAL set, respectively and is calculated as .…”

“…The prevalence of each feature in the active training (ATRN) and calibration (CAL) sets may be used to determine the quality of the split. [53][54][55][56] Defect…”

A simple and reliable QSPR model for prediction of chromatography retention indices of volatile organic compounds in peppers

“…17 QSPR/QSAR is a significant theoretical technique used to establish mathematical models that predict the properties/activities or endpoints of compounds, which have been newly designed or are undeveloped. 18,19…”

“…17 QSPR/QSAR is a signicant theoretical technique used to establish mathematical models that predict the properties/activities or endpoints of compounds, which have been newly designed or are undeveloped. 18,19 A literature survey revealed that CORAL (CORrelation And Logic soware available at http://www.insilico.eu/coral) soware can be implemented for the development of predictive QSPR/QSAR models. CORAL is freeware soware designed to calculate one-variable QSPR/QSAR models between an endpoint and descriptors using the Monte Carlo algorithm.…”

Quantitative structure–activity relationship modeling for predication of inhibition potencies of imatinib derivatives using SMILES attributes

“…of optimal descriptors of correlation weights (DCW), and the construction of predictive models using the physicochemical conditions of corresponding experiments are unique options available in the CORAL software for the development of QSAR models [16][17][18][19][20][21][22] . The literature survey shows that the Index of Ideality of Correlation (IIC) has been applied to improve the statistical result of the QSAR model [23][24][25][26][27][28] .…”