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BIOINFORMATICS
2012

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

7 years 2 months ago
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...
Jan Wildenhain, Nicholas FitzGerald, Mike Tyers
Added 29 Sep 2012
Updated 29 Sep 2012
Type Journal
Year 2012
Where BIOINFORMATICS
Authors Jan Wildenhain, Nicholas FitzGerald, Mike Tyers
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