About the Docking@Home Project

Docking@Home is a pure non-profit effort. The project is composed of academic researchers that are funded by public agencies [NSF and NIH] to benefit the public. This is accomplished by publishing results and methods in peer reviewed scientific journals, releasing results to the public via this project web site, and eventually by collaborating with other publicly funded experimental researchers. The results are also used to improve the protein-ligand docking methodology and to validate models. By collaborating with other publicly funded experimental researchers, we hope this will allow us all to get more out of our limited publicly funded research dollars.

The project focuses on the docking of small molecules (drug-like molecules also called "ligands") to proteins and developing and extending our current methodology for protein-ligand docking. Protein-ligand docking is now a very useful step in the identification of new small molecules that may bind to a protein. A protein-ligand docking simulation can help direct experimental investigations of important proteins of interest, such as proteins implicated in diseases. In principle, protein-ligand docking may aid in the identification of new "drug-like" small molecules that may be re-designed into molecules with more favorable "drug-like" properties. Therefore, protein-ligand docking is a general computational method that may be useful in the "structure-based-design" of new drug-like molecules, or as a tool for the design of protein-ligand interactions in general.

Project Goals

The immediate scientific goals of the docking@home project are aimed at the development of our protein-ligand docking methodology. Our CHARMM (Chemistry at Harvard Macromolecular Mechanics); a code developed by Harvard and other universities, based docking method has already been established as one of the most accurate docking methods that currently exist for docking of a flexible ligand to a rigid protein. We intend to continue to develop, extend, and validate our methods on new and more difficult test cases. We intend to develop accurate methods to include protein flexibility in protein-ligand docking, which is currently one of the most pressing issues in the field of docking. The validation of such an approach on a wide variety of protein targets would be a very important contribution to the scientific community.

The secondary scientific goal is to apply protein-ligand docking methods to important scientific problems. Eventually, we would like to open our site to collaborations with publicly funded experimental scientists who have a specific need for accurate protein-ligand docking, but do not have the time, resources, expertise or personnel for such a project.

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Docking@Home terminology: Glossary

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