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

Summary: 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 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. Availability and implementation: The MolClass webportal, software package and source code is freely available for noncommercial use at http://tyerslab.bio.ed.ac.uk/molclass. A MolClass tutorial and a guide on how to build models from datasets can also be found on the web...

• Type: Journal
• Year: 2012
• Where: BIOINFORMATICS
• Authors: Jan Wildenhain, Nicholas FitzGerald, Mike Tyers
• Keywords: BIOINFORMATICS 2012, Chemistry Development, Computational Models, Database Availability, Distributed And Parallel Computing