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2163: KLHDC2 ligand design: Round 10
Status: Active
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Summary
| Name: | 2163: KLHDC2 ligand design: Round 10 |
|---|---|
| Status: | Active |
| Created: | 06/22/2022 |
| Points: | 100 |
| Expires: | 06/29/2022 - 23:00 |
| Difficulty: | Intermediate |
| Description: | Design a small molecule which can bind to KLHDC2! We don't want you to modify the protein, but instead use the small molecule design tools to build new small molecules which fit into the KLHDC2 binding pocket.
Note: To get the most out of the small molecule design tools, we recommend changing you view settings to the Small Molecule Design Preset. THINK SMALL. Like the previous round, we're still looking to use your designs as inspiration for similar already-purchasable molecules. We've removed the hydrophobic interaction objective to make it easier to make small compounds. But we've added a "Carboxylate Ring" objective which should give you a bonus if you make a ring within one or two atoms of the carboxylate. To give you more flexibility in this round, we've removed most of the waters and the corresponding HBond objective. We've also increased the peptide objective penalty -- we're excited to see what sort of non-peptide compounds you can come up with. See the blog post and the previous puzzles for more background information, and pay attention to the various objectives. This is a project in collaboration with Boehringer Ingelheim & Oxford University. Boehringer Ingelheim & Oxford have committed to help evaluate and test the molecules which Foldit players have designed. The structures of all compounds created as part of the collaboration puzzles as well as any experimental results from testing them will be made publicly available. All participants and game sponsors of current and future small molecule design games commit to complying with the Foldit Terms of Service including those pertaining to intellectual property. |
| Categories: | Small Molecule Design |
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There's a number of objectives. Most of them are there to keep the molecule going "too far" outside the range of acceptable parameters for drugs.
All objectives give +1000 points when fully satisfied, for a maximum of +12 000. 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, so it's not recommended to keep Show on at all times.