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MolClass: a web portal to interrogate diverse small molecule screen datasets with different computational models
2012
Bioinformatics
The MolClass toolkit and data portal generates computational models from user-defined small molecule datasets based on structural features identified in hit and non-hit molecules in different screens. Each new model is applied to all datasets in the database to classify compound specificity. MolClass thus defines a likelihood value for each compound entry and creates an activity fingerprint across diverse sets of screens. MolClass uses a variety of machinelearning methods to find molecular
doi:10.1093/bioinformatics/bts349
pmid:22711790
pmcid:PMC3413392
fatcat:qcbrzvaevncnvltrutlhtaqbqa