Dear WCG members.
For us it is a pleasure to let you know that the computational process of the DSFL project has ended. We want to thanks all people for helping us to develop the project providing computational time and effort, and to the WCG team for the professional support to carry out this task. As I have mentioned before, without your help this project had been impossible to conduct in Colombia and probable in many countries all over the world.
Beside the initial 53 Leishmania proteins, we added a few more proteins that will be analyzed along with the first batch.
But I am sure one of your probable question is: and now what is next?:
There are several steps we have to travel through, and these are:
1. To identify the best ranked compounds in term of the docking score. Autodock Vina rank protein-compound interaction based in the energy of interaction and assign a score. The results of the project were organized in a large database built in MySQL language by Rodrigo Ochoa, one of the PECET team. The amount of information we already have in our NAS is about 6 terabytes, so it is not an easy task to look into such amount of data, which are the best candidates. In order to identify the best candidates, a script was created and it is currently running. We hope at the end this year or before, to have the complete list of potential anti-leishmanial compounds or molecules.
2. Depending on the number of potential compounds predicted with promising score, we have probably to filter them based on several parameters, like costs, administration route (oral, injected, topic), toxicity, human use approval for other diseases, etc.
3. Those filtered compounds will be evaluated in in vitro assays and those passing the in vitro phase will be tested in vivo.
4. Finally those passing in vitro and in vivo tests, will be evaluated in human clinical trials.
How long can it take??.
Probably years, To get an effective and safe drug, is not an easy task, but we hope to get one among the 600.000 you tested in your computers. We will let you know if we get any.
Best wishes and thanks again.
