This resource is about simultaneous quantitative and qualitative predictions of IC₅₀ and IG₅₀ values for the nine breast cancer cell lines (T47D, ZR-75-1, MX1, Hs-578T, MCF7-DOX, MCF7, Bcap37, MCF7R, BT-20). (Q)SAR models were created by GUSAR software based on the data from ChEMBL database (v. 30). The mean accuracies of prediction r², RMSE, Balance Accuracy for the selected (Q)SAR models calculated by 5F CV were 0.599, 0.679 and 0.875, respectively. BC CLC-Pred may be helpful in selecting promising compounds and optimizing lead compounds during the development of new antineoplastic agents against breast cancer.

You may also make a classification prediction of cytotoxicity of chemical and natural compounds for more 400 cancer and non-transformed cell lines based on structural formula in our other web-application CLC-Pred 2.0. CLC-Pred 2.0 also provides a possibility to predict possible molecular mechanisms of cytotoxic action of query compounds.

Please cite us: Lagunin AA, Sezganova AS, Muraviova ES, Rudik AV, Filimonov DA. BC CLC-Pred: a freely available web-application for quantitative and qualitative predictions of substance cytotoxicity in relation to human breast cancer cell lines. SAR QSAR Environ Res. 2024, 35(1):1-9. doi: 10.1080/1062936X.2023.2289050