Docking is a computational technique used to predict the interaction of a ligand to a receptor (see Video below). The technique is widely used in high-throughput studies considering its relatively short runtime compared to other techniques. Thus, docking is widely used to screen thousands of compounds for identifying possible new molecules with therapeutic effects. However, these high-throughput studies require great computational power considering the number of compounds to dock.
We implemented in the laboratory a BOINC infrastructure that allows us to share computational tasks of our docking program FlexAID among all computers connected to our server. With the recent developments, the software is now compatible under the Windows operating system. That allowed the participation of volunteers from many laboratories from the biochemistry (Dr. Martin Bisaillon and Dr. Jean-Guy Lehoux) and pharmacology (Dr. Pierre Lavigne, Dr. Richard Leduc and Dr. Éric Marsault) departments, volunteers from the CRC (Dr. Maxime Descoteaux) as well as a large amount of users world-wide (see Pie charts below).
We are now able to dock as many as 2500 compounds per hour (see Figure below).
We require the assistance of additional volunteers to share computational time in order to accelerate the research in many different projects related to health. Indeed, the purpose of the projects is to characterize new inhibitors targeting:
The protease Matriptase involved in progression of cancer development The protease Matriptase-2 important for regulating Iron homeostasis The GPCRs involved in diabetes The kinases responsible for triple negative breast cancer The germination protease of Clostridium difficile
We are very thankful for everyone giving computational time for our medically relevant research projects. Your support is currently helping enormously to accelerate the discovery of new therapeutic avenues. The help of each and everyone of you is extremely important. Please be informed that using the Boinc platform does not compromise your personal information or hardware in any way and that you can decide to unsubscribe at anytime.
If you want to contribute to this project, you need to
download the BOINC client available for your platform by clicking the link below.
join the project by clicking tools -> Add a Project and enter the following url:
adjust your preferences from the preference menu
Once connected, the BOINC client will start automatically when the computer is rebooted. By default, the computational tasks are only executed when the computer is idle (the calculations will not be executed if the computer is in sleep mode). The computational tasks only require a single core of the CPU. Consequently, if your CPU has multiple cores many tasks can be run simultaneously. The credits accumulated for successfully completing a task are not redeemable.
If you have any questions regarding this subject, feel free to contact us.
Molecular Recognition Research Group
Systems, Structural and Computational Biology Chemo / Bio - Informatics