Thursday 6th June, 2013
3:30pm to 4:15pm
We describe a ligand-based target prediction method called Shape-based target prediction (SBTP) and studies that demonstrate its ability to successfully identify the potential targets of a query compound. The method uses OpenEye Shape technology to compare the query compound to target database. This target database contains only calculated conformers of known ligands. Combo score is used to prioritize each target in the database. We have evaluated the performance of SBTP with a known data set, which contains diverse small molecules interacting with multiple targets and was used to evaluate performance of structure-based target prediction method. Performance is further evaluated using another diverse set of small molecules known to interact with multiple targets whose 3D structures are unavailable. Both evaluations show that SBTP is able to provide a good significant enrichment of true targets in the database. With p-values to quantify the degree to which targets can be predicted, SBTP was used to identify potential active natural products against Alzheimer's disease and their targets, and the predicted results were validated by experiments. This prospective application confirms usefulness of SBTP in identifying targets for new compounds.
4:45pm Translating ErbB receptor story into clinics: a structural pathology approach by Gloria Fuentes
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