I presented our initial story, work and results on the "Scientists Against Malaria" project at the BIO-IT 2011 conference in Boston, 13 April 2011, in the Collaborative Drug Design session.
We selected our target Plasmodium Kinase which had no protein structure or known ligand at the start of the project in June 2010, carried out a variety of predictive model building, created a design library, expressed the protein and developed an assay, and obtained initial micromolar hits. In parallel a support infrastructure was built including industry standard systems e.g., documented evidence captured in collaborative lab notebook system (CERF), and innovative approaches, e.g., ontology-based interoperability to complex event driven services and collaboration patterns supported by SYNERGY.
OpenTox will contribute to the Scientists Against Malaria initiative through the holistic incorporation of predictive toxicology modelling of drug design libraries.
We are currently proceeding with further computational and lab experiments.
Background "Meet your Future Patients" post: