Cheminformatics and pathways analysis for Mtb
What is it about?
We combined analysis using TBCyc and CDD to bring small pathway and molecule data together. We identified targets to focus on then used pharmacophore and machine learning to select compounds to test. We identified a couple of weak hits with whole cell activity predicted to mimic one target.
Why is it important?
The data collection alone on this project served as the foundation for the TB Mobile app. We provided a workflow for selection of targets, prioritizing, modeling and suggesting mimics as well as selecting molecules for testing and optimization. We made the collected data available in CDD TB.
The following have contributed to this page: Dr Sean Ekins and Joel Freundlich