Closed since over 7 years ago
Small Molecule DesignDue 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.
This link is scholarly; Current articles on advances on drug design ligand inhibitors.
I would practice building some of these to get an idea of how to make your own. That's what I'm going to do anyway.
https://pubs.acs.org/toc/jmcmar/0/0
Are you going to fix this puzzle???
Besides crashing ever 2 minutes, this puzzle is running fine.
here
https://fold.it/portal/node/2005702
Hang on all track changes and/or loading shared solutions.
(Windows + Linux)
No problem with old Mac OS.
Multiple hangs and crashes………….fix coming soon?
(Windows)
still can't load any shares, no evo available. this just isn't a viable puzzle. may we withdraw it until it's fixed please?
still refuses to load any group shares, unable to start evo on either Win7 or Win10 machine. puzzle is 2/3s over and haven't been able to start an evo yet. please withdraw this puzzle and fix it.
