The created (Q)SAR models allow for estimating both cytotoxic (IC50) and cytostatic (IG50) activities for drug-like compounds, which is of ultimate importance in the study of drug candidates. BC CLC-Pred includes SAR models created on the training sets with a threshold between active and inactive compounds 1000 nM created for IC50 and IG50 values.
SAR models have advantages in the accuracy of prediction, in comparison to the QSAR models. At that, the prediction results of QSAR models show a quantitative value associated with the strength of the impact on breast cancer cell-lines. It is an important indicator for assessing the prospects of the studied compounds, because there may exist a compound with a positive qualitative prediction of cytotoxicity against breast cancer cell-lines, but the magnitude of this effect is not enough. Therefore, such simultaneous (Q)SAR prediction provides information for a more precise analysis of drug candidates.
A substance can be recommended to be investigated using the web-application to evaluate cell-line cytotoxicity if it is predicted as active for several breast cancer cell-lines and high levels of IC50 or IG50 values. As it was mentioned above, the quality of SAR models is higher than with QSAR models, therefore, it should be considered for interpreting the prediction results. The success of the experimental confirmation of breast cancer cell-line cytotoxicity of compounds increases with the rise in the number of “active” predictions by the SAR models and the prediction of IC50 or IG50 values higher than 6 by the QSAR models.