When we initially launched the project in September 2011 on World Community Grid, we planned on using Autodock-Vina to evaluate the docking of 5,353 protein structures from the Leishmania parasite against 600,000 chemical compounds selected and filtered from the ZINC database. The software measures the protein-compound interaction in a three dimensional space and generates a score according to the degree of affinity. The 5,353 protein structures correspond to 53 Leishmania proteins for which the crystal structures were obtained from x-ray crystallography information found in the Protein Data Bank (PDB) along with 100 alternate modeled protein structures for each of the 53 original structures. However, the rate of progress showed that it would take 20-25 years to compute all of these interactions. Therefore we prioritized the 5,353 structures and focused on just 530 modeled structures along with the 53 original PDB structures for a total of 583 structures. This would give us useful results much sooner.

The table loaded in the news section at PECET website summarizes the status of the DSFL project. Each of the cells on the table corresponds to any of the 5,353 structures, both original and modeled. The green cells correspond to the 53 original structures from PDB (bottom horizontal row) and 75 modeled structures of the first PDB protein (first column) already docked before prioritizing the 530 structures. The blue cells correspond to the 530 modeled and prioritized structures that have been already docked against the 600,000 compounds. And finally, the red cells correspond to those 530 priority structures pending to be processed.

We give a very big “thank you” to the World Community Grid members for contributing to this project!