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MolClass: a web portal to interrogate diverse small molecule screen datasets with different computational models.

Wildenhain J, Fitzgerald N, Tyers M

Wellcome Trust Centre for Cell Biology and School of Biological Sciences, The University of Edinburgh, Edinburgh EH9 3JR, UK. jan.wildenhain@ed.ac.uk

The MolClass toolkit and data portal generate 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 machine-learning methods to find molecular patterns and can therefore also assign a priori predictions of bioactivities for previously untested molecules. The power of the MolClass resource will grow as a function of the number of screens deposited in the database.

Bioinformatics 2012;28(16):2200-1.

Pubmed ID: 22711790

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