Icon representing a puzzle

2407: CACHE SARS Nsp3 followup: Round 9

Closed since about 2 years ago

Intermediate Overall Small Molecule Design

Summary

Created
January 19, 2024
Expires
Max points
100
Description

Compete in a challenge to design a drug targeting the SARS-CoV-2 Nsp3 macrodomain. Use the small molecule design tools and the compound library panel to find library compounds which bind to the active site of the enzyme. -- Only compounds which come from the Compound Library panel and get the Compound Library objective bonus will be experimentally tested.

Note: To get the most out of the small molecule design tools, we recommend changing you view settings to the Small Molecule Design Preset.

This puzzle is part of Foldit's participation in CACHE Challenge #3. We're following up on promising compounds from the first round. For this puzzle series, we're looking to examine the Structure Activity Relationship (SAR) of the hit compounds from the previous series. As such, we ask that you attempt to find things which are similar to the starting molecule, rather than creating something completely new. There's a Similarity objective which should show when you're going too far afield.

Bonus Round! As mentioned on the updated blog, the CACHE organizers have found additional compounds. The starting structure for this puzzle is the player design for one of them. Can you find additional compounds which are close to this molecule?

Participation in CACHE puzzles is subject to the CACHE Terms of Participation, in particular “the Challenge IP [including Challenge Compounds] will be made freely available in the public domain pursuant to Creative Commons Attribution Only (CC-BY 4.0 or subsequent versions) licensing terms, with the intent that such Challenge IP may be Used and practiced by Users for any purpose”.

Top groups

  1. Avatar for Go Science
    1. Go Science
    100 pts. 13,595
  2. Avatar for Contenders 2. Contenders 65 pts. 13,465
  3. Avatar for Anthropic Dreams 3. Anthropic Dreams 41 pts. 12,898
  4. Avatar for Gargleblasters 4. Gargleblasters 24 pts. 12,072
  5. Avatar for L'Alliance Francophone 5. L'Alliance Francophone 14 pts. 11,940
  6. Avatar for Australia 6. Australia 7 pts. 11,870
  7. Avatar for VeFold 7. VeFold 4 pts. 11,684
  8. Avatar for FamilyBarmettler 8. FamilyBarmettler 2 pts. 11,429
  9. Avatar for BOINC@Poland 9. BOINC@Poland 1 pt. 10,878
  10. Avatar for Marvin's bunch 10. Marvin's bunch 1 pt. 10,559
  1. Avatar for Betul Yiyen 51. Betul Yiyen Lv 1 1 pt. 9,205
  2. Avatar for Serca 52. Serca Lv 1 1 pt. 9,093
  3. Avatar for Gelati09 53. Gelati09 Lv 1 1 pt. 9,072
  4. Avatar for rmoretti 54. rmoretti Lv 1 1 pt. 5,707
  5. Avatar for Deleted player 55. Deleted player 1 pt. 281
  6. Avatar for Sciren 56. Sciren Lv 1 1 pt. 279

Comments

rmoretti Staff Lv 1

Is this the last CACHE SARS Nsp3 followup puzzle, or will there be more rounds after this one?

jeff101 Lv 1

Is this the last CACHE SARS Nsp3 followup puzzle, or will there be more rounds after this one?

rmoretti Staff Lv 1

@LociOiling Compound library is expected, ligand identity shouldn't be – I'll take a look at things and see what might be up.

@jeff101 Due to the submission deadlines, this will likely be the last followup puzzle.

rmoretti Staff Lv 1

@LociOiling Found the issue with the ligand identity filter. I've adjusted the ligand similarity filter (which also had the same issue), but left the ligand identity as is, since "fixing" it would cause score reductions in a number of cases.