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2079: VHL ligand design: Round 6
Status: Closed

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rmoretti's picture
User offline. Last seen 11 hours 37 min ago. Offline
Joined: 01/15/2010
Groups: Foldit Staff
Objective Information

Information about the objectives in this puzzle. (All objectives give +1000 points when fully satisfied, for a maximum of +10 000.)

  • Alter Core - A large bonus for changing up the central five-member-ring with a hydroxyl oxygen. (Click "Show" to highlight the ring at issue.)
  • HBond - A large bonus for preserving all the existing hydrogen bonding contacts of the starting ligand. (Click "Show" to highlight the atom needing the hydrogen bond.)
  • Bad Groups - Gives a bonus for avoiding groups we're interested in removing, including enol, enamine, thiocarbonyl, hydroxylamines, geminal diols, charged nitrogens, and alpha-beta unsaturated carbonyls. (Click "Show" to highlight groups at issue.)
  • Ligand cLogP - A measure of polarity - Keeps the molecule from getting too hydrophobic. To improve, try adding polar oxygens and nitrogens.
  • Ligand TPSA - Topological Polar Surface Area - Keeps the polar surface area (including buried polar surface) low. To improve, try removing oxygens and nitrogens.
  • Ligand Hydrogen Bond Donors - Keep the number of ligand hbond donors low.
  • Molecular Weight - Intended to keep the ligand from getting too big.
  • Number of Rotatable Bonds - Intended to keep the ligand from getting too big and floppy.
  • Ligand Substructure - Identify areas of the small molecule which aren't very drug-like.
  • Synthetic Accessibility - Identify molecules which are likely to be hard to make in the lab.

Most objectives have a "Show" button which should highlight areas of concern in red. (Even when fully satisfied, objectives may highlight groups which may eventually contribute.)

spvincent's picture
User offline. Last seen 11 hours 3 min ago. Offline
Joined: 12/07/2007
Groups: Contenders
Finally: a crash that can be

Finally: a crash that can be reproduced (linux)

1) Load scientist-shared solution ss 24122
2) Select the ligand oxygen h-bonded to Tyrosine 37
3) Also select the carbon bound to that oxygen
4) Try and make it a single bond.

Boom!

rmoretti's picture
User offline. Last seen 11 hours 37 min ago. Offline
Joined: 01/15/2010
Groups: Foldit Staff
This crash should be fixed in

This crash should be fixed in the Dec 13th devprev release. (Thanks for the reproduction case!)

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