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2071: VHL ligand design: Round 4
Status: Closed

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rmoretti's picture
User offline. Last seen 5 days 16 hours 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.)

  • HBond - A large bonus for making a hydrogen bond to the serine and the histidine in the center of the pocket. (Click "Show" to highlight the atom needing the hydrogen bond.)
  • Buried Unsats - Penalizes polar atoms that cannot make hydrogen bonds
  • 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. Also rewards avoiding a hydroxyproline-like solution to the HBond filter.
  • Ligand cLogP - A measure of polarity - Keeps the molecule from getting too hydrophobic
  • Ligand TPSA - Topological Polar Surface Area - Keeps the polar surface area (including buried polar surface) low.
  • 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.)

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