Other than Debian's packages for SETI and Milkyway client applications, there is no dedicated package for this docking project.
#BOINC SERVER UPDATE#
The BOINC Server we decided to leave in the experimental section of Debian, so we can update this publicly exposed software without interfering with otherwise stable releases. The BOINC client is shipping with Debian-proper since a long time. The project is centered around Debian as the sole source of all software tools required for the project and for an automated retrieval of data. Volunteers with additional ideas area welcome. Our emphasis is on the tools of The Scripps' Molecular Graphics Lab in San Diego, namely AutoDock, Vina and Raccoon. The authors of this page have their own in-house BOINC-based AutoDock project going, with all components available as Debian packages, but to round it all up, the development is still ongoing - and particularly so is this documentation. Our ambition is to bring all components for high-throughput virtual drug screening directly into Debian and such onto everyone's desktop and servers. aforemost the World Community Grid's and others of the WCG realm, but there is also and the Rosetta team could prepare a docking experiment at any time. The world has seen several projects on docking with BOINC before, e.g. capture the protein in various moments of a molecular dynamics simulation. This is commonly a flexible ligand fitted to a solid structure - or such fits to a set of structures that e.g. This page summarises and introduces to the employment of BOINC to orchestrate tasks for the docking of small chemical compounds to a protein.
Setting limits for workunit compute resources.Assimilator program for collecting docking results.Set configuration parameters for docking.Make a database of ligand models for screening.Make a database of receptor models for screening.
Prepare AutoDock Vina binaries and inform BOINC about them.
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