New Update of the DSFL project

We have been a bit quiet since we finished running our project at World Community Grid. However, as I explained to you before in the forums, we are running a script to detect and filter the best scores generated with Autodock Vina for each protein-ligand interaction. We have a lot of information stored in multiple compressed folders (7 Terabytes in approximately one billion files) produced by all of the processing conducted in your computers. Currently, the script has processed over 40% of the data since the beginning of May 2013 this year. Based on this rate, we expect to finish running the script in about 5 or 6 months.
We have already taken a look at the best docking scores from approximately 30% of the data filtered by the script. We found very good docking scores for 10 compounds that can interact against three Leishmania proteins. There are other docking scores with slightly lower values which are still promising. I hope to finish with more than one hundred compounds to be tested initially in vitro. The best of those would continue with in vivo assays.
While we had finished running our project over the summer, we held off officially announcing the end of this phase of the project as we needed to rule out the requirement to run additional work. As described above, we are already seeing good scores for the data we’ve analyzed so far and have decided to close out phase 1 of this project. We may begin a second phase of work on World Community Grid, sometime next year.

But the path does not end there.
The next step is to test the promising compounds, and although we have certain capacity to evaluate compounds in our lab facilities, this capacity is limited in term of space, human resources and funds. To overcome these limitations, we have to get funds to buy and test all these, let´s say 100 compounds, in vitro and then some in vivo. To get funds to purchase the compounds and to test them, we will submit a proposal at the end this month to a foundation supported by the pharmaceutical company Glaxo Smith Kline-GSK, called “Tres Cantos Open Lab Foundation” (www.openlabfoundation.org). In addition, there is an NGO (Non-governmental Organization) called DNDi (Drugs for Neglected Disease Initiative) (www.dndi.org) which is interested in testing or supporting the testing of several of these compounds. We will receive a visit from one the members in November this year.

So, as you can see, we are moving toward getting funds to continue with the work to which all of you contributed a large amount of computing power, and to finally get a new inexpensive and safe drug to cure Leishmaniasis. I am optimistic. Finally, thanks again to all of you for your collaboration and support of the DSFL project. We will keep in touch through the forum.