A comparative QSAR on 1,2,5-thiadiazolidin-3-one 1,1-dioxide compounds as selective inhibitors of human serine proteinases

Monte Carlo–based quantitative structure–activity relationship models for toxicity of organic chemicals to Daphnia magna

“…It is possible to calculate the correlation weights, which establish correlation between the optimal descriptor and the desired endpoint. The calculation can be done by the Monte Carlo method [19][20][21][22][23][24][25][26][27][28][29].…”

“…The Correlation and Logic (CORAL) software can be used as a computational tool to carry out calculations to build up the QSPR/QSAR based on molecular descriptors from SMILES notation. All QSAR models are based on the Monte Carlo approach according to the principle "QSAR is a random event" [19][20][21][22][23][24][25][26]. The aim of the present study was to test the predictive potential of the CORAL models for prediction of toxicity of a large group of organic compounds to D. magna.…”

QSPR analysis for the retention index of flavors and fragrances on a OV-101 column

“…A large number of feature selection methods is available to search for the best descriptors from a pool of variables, and the replacement method (RM) [21,22], employed here, has been successfully applied elsewhere [23][24][25][26][27][28][29][30][31][32]. In brief, the RM is an efficient optimization tool which generates multivariable linear regression (MLR) models by searching in a set having D descriptors for an optimal subset having dD ones with smallest RMSD.…”

High‐dimensional QSAR classification model for anti‐hepatitis C virus activity of thiourea derivatives based on the sparse logistic regression model with a bridge penalty

“…This is because the descriptor design matrix, X , has more columns than rows, with the result that X T X is not invertible . Therefore, selecting descriptors that truly reflect biological activity is an attractive approach in QSAR modeling …”