2142: KLHDC2 ligand design: Round 3
|Name:||2142: KLHDC2 ligand design: Round 3|
|Expired:||05/11/2022 - 23:00|
|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.
The starting ligand is a peptide which binds to KLHDC2. We're interested in designs which make it less peptide-like and with better TPSA, but which keep the carboxylate interaction and the hydrophobic pocket interaction. See the blog post for more background information, and pay attention to the various objectives. Note that as the KLHDC2 domain is a bit large, we've trimmed the protein down to just the pocket (this shouldn't affect the prediction of compound binding interactions).
Since the second round, we've further increased the stringency of the TPSA and Torsion quality objectives. We've also adjusted the scoring to better penalize within-ligand clashes, as well as augmented the Bad Groups objective to penalize large aliphatic rings, large conjugated aromatic ring systems, ester, hydrazide and imine groups, as well as charged nitrogen groups. We have also adjusted the settings to hopefully reduce the intermittent crashing some players are experiencing.
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:||Overall, Small Molecule Design|
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