1573: HIV Protease Inhibitor Small Molecule Design: Round 3
|Name:||1573: HIV Protease Inhibitor Small Molecule Design: Round 3|
|Expired:||09/19/2018 - 18:00|
Due to reports of persistent crashing and issues with loading/saving solutions, we've changed this puzzle to be worth zero points. We're leaving it open, though, for those people who still want to play around with it.
The goal of this puzzle is to change the chemical structure of the ligand in the center of the protein to find better inhibitors of HIV protease. It's less about changing the protein to fit the ligand, and more about changing the ligand to fit the protein. Use the Ligand Design tool in the selection interface (or the "Ligand Design" mode in the original interface) to alter the chemical identity of the inhibitor.
The big change on this puzzle versus the previous rounds is how we are scoring the small molecules. We looked at all the interesting designs from previous rounds, and altered scoring (primarily via objectives) to encourage more drug-like small molecules.
See the previous blog post for more information on small molecule design, and Puzzle 1432 and 1519 for the previous rounds. You should be able to load structures from round 2 (puzzle 1519) into this puzzle.
|Categories:||Small Molecule Design|
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