SCIENCE
CESGA, FCSCL Cloud Fights Malaria
- Galicia and Castilla-Leon Cloud develop the first international between Supercomputing Center to search for new drugs.
- We used "OpenNebula" software developed in Spain for Cloud computing.
The research group of Dr. Hugo Gutierrez de Teran, Galician Public Foundation for Medical Xenómica (FPGMX) and member of Scientists Against Malaria, asked to perform, using different computational methods, virtual screening a chemical library of 350,000 chemical compounds original to study on a selected therapeutic target to further develop, based on the findings, new drugs against the parasite Plasmodium, which causes the disease. "Currently the studio is in the process of analyzing the results, particularly our virtual screening proposals are being validated biologically, so for now we can not go further details," said Gutierrez de Teran.
The aim is to generate a list of potential candidate molecules to pass Bioassay in parallel using two independent methods of ligand-receptor coupling or docking. (In the field of Molecular Modeling, this is a method that predicts the preferred orientation of a molecule to be linked to another to form a stable complex. Knowledge of the preferred orientation in turn can be used to predict the strength of the association or the binding affinity between two molecules).
As part prior to this study, researchers from the group of Dr. Gutierrez de Terán generated a collection of possible molecular species for each of the chemicals, considering all the possible isomers (compounds with the same atomic composition but different structural formula) tautomers (two isomers that differ only in the position of a functional group) and protonation states (addition of a proton to an atom or molecule) which led to a collection 1,238.000 processed molecules. This type of calculation requires a large amount of computational resources, which can only be made in supercomputing centers.
AS A CLOUD
CESGA, to avoid prejudicing the work of other users of the center and to the urgency of the request, which required large amount of computing resources, decided to develop a hybrid cloud computing collaboration with FCSCL, using the framework of the cooperation agreement signed months ago between the presidents of the regions of Galicia and Castilla-León. In its fifteenth clause is considered interesting collaboration between the two centers "as a key element in supporting the development of research and technological innovation in their respective autonomies in particular and Spain in general, using calculation-intensive."
This is the first international experience in which two Supercomputing Centers create a set using HPC Cloud computing and storage equipment distributed between the two institutions. For the connection of the centers used the network of academic research and RedIris, which provided the bandwidth necessary for the experience.
CESGA technicians used the cloud developed in the framework of the NUBA, extending to equip the FCSCL. The management of both sites was performed using computer software developed in Spain Cloud "OpenNebula", which manages the nodes in both locations, deploying virtual machines in either one or the other depending on the criteria of optimizing computing resources. According to Ignacio Martín Llorente, OpenNebula Project member, "This is the first international experience of cloud hybrid supercomputing centers so that the partner center infrastructure can be used to meet peak demand."
The collaboration between both schools in the implementation of this cloud, in addition to being essential support in the development of international research groups, is a step in the research of technologies for cloud computing services, as it has generated Based on ongoing projects within the center itself. The success of the experience opens the door to new collaborations between national and international, which would meet very demanding computer applications for research projects almost immediately.
The Supercomputing Center of Galicia (CESGA) is a foundation owned by the Xunta de Galicia and by the Consejo Superior de Investigaciones Científicas (CSIC). Since its inception in 1993, the CESGA has the mission to contribute to the advancement of science and technology through research and application of computing and high performance communications, in collaboration with other institutions for the benefit of society.
Foundation Supercomputing Center Castilla y León (FCSC) is a public entity created in 2008 by the Junta de Castilla y León and the University of León, which aims to improve research tasks: the university, research centers and companies in Castilla y León.
More information:
www.cesga.es
