1573b: HIV Protease Inhibitor Small Molecule Design: Round 3b
|Name:||1573b: HIV Protease Inhibitor Small Molecule Design: Round 3b|
|Expired:||11/12/2018 - 23:00|
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.
This is a repost of puzzle 1573, now that issues with hanging in that puzzle should be addressed. The big change on round 3 versus rounds 1 and 2 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 Puzzles 1432, 1519 and 1573 for the previous rounds. You should be able to load saved structures from round 2 (puzzle 1519) and round 3 (puzzle 1573) into this puzzle.
|Categories:||Pilot, Small Molecule Design|
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