The new version of CLC-Pred - CLC-Pred 2.0 (more cell lines, additional prediction based on the Developmental Therapeutics Program’s NCI60 data and prediction of 2170 molecular mechanisms of actions) is available.
CLC-Pred (Cell Line Cytotoxicity Predictor) is a web-service for in silico prediction of cytotoxic effect of chemical compounds in non-transformed and cancer cell lines based on structural formula. CLC-Pred provides a prediction of the cytotoxicity of a chemical compound to assess the relevance of the substance's inclusion in experimental screening.
Prediction is based on PASS (Prediction of Activity Spectra for Substances) technology (http://www.way2drug.com/PASSonline) and the training set created on the basis of data on cytotoxicity retrieved from ChEMBLdb (version 23) (https://www.ebi.ac.uk/chembldb/).
Please cite us: Lagunin A.A., Dubovskaja V.I., Rudik A.V., Pogodin P.V., Druzhilovskiy D.S., Gloriozova T.A., Filimonov D.A., Sastry G.N., Poroikov V.V. CLC-Pred: a freely available web-service for in silico prediction of human cell line cytotoxicity for drug-like compounds. PLOS One, 2018, 13 (1), e0191838. DOI: 10.1371/journal.pone.0191838