MolClass: a web portal to interrogate diverse small molecule screen datasets with different computational models.
Wellcome Trust Centre for Cell Biology and School of Biological Sciences, The University of Edinburgh, Edinburgh EH9 3JR, UK. firstname.lastname@example.org
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.
Pubmed ID: 22711790