puzzle picture
Drug Design: C2N transformation
Status: Closed

Summary

Name: Drug Design: C2N transformation
Status: Closed
Created: 11/18/2015
Points: 0
Expired: 11/30/2015 - 23:00
Difficulty: Intermediate
Description: This is the first drug design puzzle! Scientific goal: Can you identify which combinations of atom changes in the binding pocket result in a better binding affinity? Can you do better than medicinal chemists? Change the atoms around and see if you can get a lower score than the posted score. When the puzzle is completely released, we will show which atoms can be designed and compare those to what medicinal chemists did. Feedback goal: What do you think about the drug design tools? Keep in mind, the tools are a simplified version of the full set of tools. Please report if the puzzle crashes and what you did to make it crash. New tools: Ligand Design Tool: The Ligand Design tool allows you to add, delete, and modify atoms in a small molecule. For now, we have only allowed the substitution of carbon (C) to nitrogen (N) and vice versa, but many more of the tool’s features will be unlocked as future puzzles are released. In order to modify a small molecule’s atom, all you have to do is click the “Ligand Design” mode, click on the atom of a small molecule that you want to change, and then click on either “C” or “N” to substitute for that atom. It’s a remarkably simple, but powerful tool to utilize in the drug design puzzles. Ligand View Tool: This tool works by clicking on it and then the ligand. A series of new viewing options will be available. The hydrogen bond acceptor and donor options allow you to view where the acceptor and donor are on the backbone and sidechain. The repulsive grids show you where you will get a bad score if you have atoms in that location. Finally, the ligand isosurface helps outline the binding pocket.
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Comments

grogar7's picture
User offline. Last seen 2 days 9 hours ago. Offline
Joined: 10/03/2011
Wiggle problem

As soon as CI is set below 1.000, wiggle causes protein to explode. This even happens at CI=.999 Makes me think something is wrong :(

Joined: 06/24/2008
Groups: Void Crushers
The grids

The acceptor and donor grids vanish sometimes when you are wiggling; you can get them back by moving the slider slightly

Joined: 04/10/2015
Groups: Beta Folders
Wiggle exploding the protein...

It is somehow frustating to press the Wiggle button and sometimes see the protein "explode"... specially for the novice players or anxious players like me...

Probably will be nice to know that local wiggle Works better...

Joined: 04/10/2015
Groups: Beta Folders
From nemo7731 (Thanks)

The problem disappears if you uncheck enable cut bands

Joined: 01/12/2015
Groups: None
Everyone, thank you for all

Everyone, thank you for all the comments and braving this puzzle. I will be following up on the bug reports.

Joined: 06/06/2013
Groups: Gargleblasters
what grids? totally lost

can't find any

viosca's picture
User offline. Last seen 49 weeks 4 days ago. Offline
Joined: 10/16/2013
issues

Global wiggle appears broken. Selected wiggle works.
From the selection interface, cant find the drug design tools.

viosca's picture
User offline. Last seen 49 weeks 4 days ago. Offline
Joined: 10/16/2013
issues

Global wiggle appears broken. Selected wiggle works.
From the selection interface, cant find the drug design tools.

Joined: 06/04/2012
Ligand design tool?

Don't understand how the tools works in relation to scoring. Changing an atom from e.g.N to C gives a significant drop in the score. Score won't go back after changing the atom to its original state.

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Developed by: UW Center for Game Science, UW Institute for Protein Design, Northeastern University, Vanderbilt University Meiler Lab, UC Davis
Supported by: DARPA, NSF, NIH, HHMI, Amazon, Microsoft, Adobe, RosettaCommons