We wish you a merry Christmas and a happy New Year!
With your help, we have performed a lot of computer modeling. We are going to continue, and believe the results will lead to advances in drug development! For now, we have a fresh new release of CmDock and will employ it starting from the next target. Here is an illustration of the modeling performed in the project, visualized with PyMOL. You can see a large molecule (this is the target, TMPRSS2 protein) with a molecule many times smaller. The small molecules are ligands, each of them can interact with the target in its own way, with its own binding energy.
The more precisely the ligand binds to the target, the higher the chance that it will be able to change the functioning of the large molecule. For example, the TMPRSS2 enzyme shown in the image is necessary for a chemical reaction allowing the coronavirus to enter the body cells and, accordingly, a substance that can suppress the normal operation of this enzyme can make it difficult or block the spread of the coronavirus in it. During the modeling performed on your computers, various ligands from the library are tested, and the best ones are selected to process on next stages of drug development.
All the best,
Natalia, Marko, hoarfrost, ÄŒrtomir
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