About

DrugDiscovery@Home - is a distributed computing project which uses the power of personal computers worldwide. The computing time is kindly provided by volunteers who want to make their impact into discovery of new drugs in the fields of cancer and degenerative diseases. 

Here you can find answers on some general questions:
What is all of this about?
What is volunteer computing?
Why people participate in volunteer computing?
I am interested, how can I join?
What are the teams?
What is the BOINC client and how it works?
Can you describe more the strategy and methods of Drugdiscovery@home?

Q:What is all of this about?
A: This web site is about drug discovery and distributed volunteer computing. It gives the opportunity for volunteers worldwide to make impact into several of the most important and exciting fields of scientific research - creation of new cures in the fields of cancer and degenerative diseases. The Drugdiscovery@home project studies chemical molecules which potentially can become a drug regulating signal transduction pathways that work improperly and cause cancer or degenerative diseases like Alzheimer's disease or osteoporosis. The another big goal is development and testing of in silico drug discovery methods and software applications. You can find more about scientific background of the research on our Science page. The general scheme for Drugdiscovery@home project and its main software packages used you can find on this scheme:

Q:What is volunteer distributed computing?

A:The time between clicks of the mouse or even between typing is much more than just the time when you actively work on a computer. So, most of the time the resources of your PC are used by idle system tasks less than 5%. If you don't want to waste that time you can participate in distributed computing and help solve problems important to humanity. Volunteer computing uses the power of personal computers distributed globally. It can result in computational power similar to parallel processing on clusters and supercomputers and can thus solve serious scientific problems which require a lot of computational time.

Q:Why people participate in volunteer computing?

A:Most of the time personal computers have no jobs. This spare time can be used for making something important for the science and benefit the world. Also this will open a door to the volunteer computing community, which is very broad and includes several millions people worldwide. Charity is one of several compelling reasons. All volunteers get a so called credit - virtual units which correspond to how much of computational time you have donated to the projects. These are used for user-user competitions and also competitions between teams of users and even the whole countries. Some of the projects also consider additional benefits for users on different basis. For example in our project several directions of such benefits are discussed on forums (Forum). Competitions sometimes are so attractive, projects are so important and interesting that some users specially by PCs for participation on volunteer computing. Participation in volunteer computing is also called "number crunching".

Q:I am interested, how can I join?
A:To participate in Drugdiscovery@home distributed computing project you need a special software, called BOINC client, which you can to download here (click to download). You operational system will be identified automatically. The you click downloaded file for starting the installation. When installation will be complete you need to click on BOINC icon and in the projects window type: boinc.drugdiscoveryathome.com - the software will start download the applications and solving the computational tasks.

Q:What are the teams?
A:The team here is as ordinary team everywhere - people united by some purpose, in our case for the purpose of number crunching. The purpose of team is generally to generate as much credits as possible with latest top hardware of its participants. This can be don. Team can have a web site, socializing activities, you can find friends there and...whatever, all teams have different structure and rules.

Q:What is the BOINC client and how it works?

A:The name of the program comes from Berkeley Open Infrastructure for Network Computing. The BOINC client and BOINC server (which manages each of  the projects and is deployed and managed by project administrators) were developed in University of California, Berkeley, one of the top world universities. The purpose of BOINC client is to download scientific software (applications) and their tasks on your PC, run them, get results, validate and calculate your credits. You can see detailed statistics on tasks which are/were computed on your PC. The software applications are provided by projects administrators. In our case these are  two applications - GROMACS and Autodock. GROMACS software is required for protein structure modeling and for studies of proteins complexes with potential drugs.
You can find more information about BOINC and distributed computing in our FAQ page.

Q:Can you describe more the strategy and methods of Drugdiscovery@home?

A:The purpose of Drugdiscovery@home project is to develop and use the recent in silico methods drug discovery process in the fields of stem cells, aging and cancer. We start from several biotargets. Our project is new and we have just finished all main testing and development stages and just started the calculations so we urgently need computing power to get the first results. Our primary biotargets are proteins participating in Wnt, Shh and Notch signaling pathways. You can read more about it in the Science section. The main purposes of these chemical compounds are: activate signaling pathways(through proteins) which are required for stem-cells self renewal and differentiation into different types of tissues (which is a very important task for regenerative medicine) and other chemicals which can inhibit the proteins which trigger different types of cancer (the goal includes  metastasis front cells killing required for cures at metastasis stage). All compounds will be tested in academic and industrial organizations with corresponding fields of research. Our current goal is to validate the methods, get  first positive results, publish report as scientific paper and then start more broad usage of the project.
Our primary research interest is the development of new therapies for cancer and gerontology. Our project is powered by an online community of volunteers who donate their computing power to help model drug interactions. When our project is ready, anyone can participate by registering and downloading software to automatically perform analysis. Our project uses the Berkely Open Infrastructure for Networked Computing (BOINC), one of the dominant solutions for running volunteer computing projects. As applications we use now Autodock4.2 virtual screening software, coupled to GROMACs molecular dynamics software. These applications are  used for refinement of 3D structures for offline modelled biotargets and in silico structure based drug design. Main innovation of the project is the use of high-performance molecular dynamics for structure based drug design.

  

You are wellcome to contact us with any questions regarding the project:

Andrey Voronkov: 

 

Skype: drugdesign

John Shultz:

 j...@drugdiscoveryathome.com

 

john...@skype