puzzle picture
2079: VHL ligand design: Round 6
Status: Closed

Groups

RankGroupScorePoints
1Contenders26,075100
2Gargleblasters26,00071
3Anthropic Dreams25,95049
4Go Science25,92333
5BIchallenge25,78722
6Ogre's lab25,62214
7Marvin's bunch25,4608
8Australia25,4455
9Beta Folders25,4133
10L'Alliance Francophone25,2642
11AlphaFold24,4221
12Czech National Team24,3911
13Russian team24,3671
14Italiani Al Lavoro24,3411
15Foldit Staff24,3381
16Void Crushers24,3371


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rmoretti's picture
User offline. Last seen 9 hours 27 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 8 hours 53 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 9 hours 27 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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