THINK was the original UD client application, and it has finished, to be replaced by Ligandfit.

THINK was a drug discovery software program. The program appraises each of hundreds of millions of molecules to see if they are likely to interact with a target protein. THINK calculates and studies the many possible shapes, or conformers, the molecule might adopt interacting with the protein. This process is called virtual screening of the molecules.

THINK explores the 3-dimensional shapes each molecule might adopt. Each new shape of the molecules may help the right parts of the molecule interact with the protein target. THINK does this very fast-so fast your monitor can't show every molecule or conformation. This is why the conformation number is moving so rapidly. The total number of conformations differs molecule to molecule. Some molecules may have more bonds or flexibility, and thus will have more conformers.

The Current Protein Target represents a protein that the molecules may interact with. The protein has already been determined to be a possible target for cancer therapy. It is one of only a few protein targets that the millions of molecules are screened against for this project, so the same protein target will be featured on the screen saver for a while.

When a molecular conformation docks successfully and triggers an interaction with the protein, it registers as a "hit." Hits have different levels of strength, but any one hit may be the one that will ultimately lead to a cure. All hits are recorded, ranked for strength of interaction, and filed for the next stage of the project.

More information on computational chemistry can be found at the Oxford University site.

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by Equinox6 edited by lilhurricane
last modified: 2005-09-23 19:39:04