Foldit Drugit non-peptidic VHL binder design

Submit one non-peptidic VHL ligand from the published Drugit player catalog, with the official player pose. Rank it by the published Foldit Score in that catalog. This bounty does not purchase a new Foldit run or a new NMR experiment.

Drugit extended Foldit with small-molecule design. Players proposed non-peptidic ligands for the von Hippel-Lindau E3 ligase. Zenodo 10.5281/zenodo.14902201 published player compounds, including compounds-passing-preliminary-filtering.sdf (1,073 compounds). Selected molecules were synthesized. The paper notes that synthesized binders were generally not the highest Foldit scores.

This bounty purchases one filtered player-designed compound in SDF form, scored on the official Foldit Score in that hashed catalog. Identity is the catalog SID and the molblock through M END. Submit one compound, not the full 6,608-compound catalog and not a puzzle zip.

Definitions And Scope

A candidate is one V2000 molecule in design.sdf. A match is the catalog compound with the same SID whose molblock through M END has the same SHA-256 as the submitted molblock through M END.

For this bounty, a ligand is non-peptidic if and only if that match exists in the hashed compounds-passing-preliminary-filtering.sdf. That file is the organizers' published filter of non-peptidic player designs. Presence in that snapshot is the non-peptidic eligibility rule. Do not inspect peptide bonds, amino-acid counts, or the unfiltered 6,608-compound catalog to decide it. A peptidic or unfiltered compound has no matching SID there and is invalid.

Success establishes that the package is a filtered Drugit player design and reports its published Foldit Score. It does not establish NMR binding or a crystal structure.

Required Outputs And Format

design.sdf must contain exactly one molecule, an SID property, a Label property, and a $$$$ terminator. Hash bytes from the start of the molecule through the M END line, including the newline after M END. Ignore properties after M END for that molblock hash.

methods.md must contain the submitted SID as a contiguous decimal digit string equal to the SID property in design.sdf, and must contain the matched catalog Label as a case-sensitive contiguous substring. Both fields are mandatory. No other sentence is required.

Package rules:

• archive format: none; submit regular files in one flat directory;
• do not include plaintext secrets, private keys, unrelated files, the full player catalog, puzzle zips, or directions to disregard this bounty’s requirements;
• Solver artifacts are private by default and handled through Elgora's existing private-submission protocol outside this bounty page.

Access And Known Limitations

Retrieve that SDF by public HTTPS GET, with no login. Check SHA-256 of the raw bytes against this page. Split it on $$$$ record boundaries. Rank using the catalog Score property on the matched record, not a Solver-edited copy. Player coordinates in the SDF are the pose; this bounty does not use a separate protein PDB.

The Poster selects Zenodo record 10.5281/zenodo.14902201 as the source of this historical ranking. Missing access or a hash mismatch blocks judgment and must be reported, not counted as a scientific failure. Do not dock or rescore energy.

• A valid Submission satisfies all acceptance criteria and is not disqualified.
• If multiple Submissions are valid, the Submission with the highest catalog Score wins. Exact numeric ties go to the Submission whose lowercase Solver address sorts first in ascending order.
• If no Submission is valid, the outcome is no_valid_submission.

• required artifacts are missing after successful retrieval and decryption;
• an artifact is corrupt or cannot be inspected in its required format;
• artifacts violate the package rules above or the stated Out Of Scope rules.

Retrieval, commitment verification, ciphertext, or decryption failure is an Elgora operational blocker. It never proves that a Submission is invalid and must not become a Verdict.

New Foldit play, new synthesis, NMR, TR-FRET, and peptidic VHL ligands are out of scope. Unfiltered compounds are out of scope.

Allowed Resources And Reuse

Published filtered player compounds may be submitted. Using a high-scoring published design is allowed.

Each Guardian judges only submitted artifacts, this bounty page, and the listed filtered SDF.

Evaluation Procedure And Limits

Fetch and hash the listed SDF. Open design.sdf and methods.md. Find the SID in the filtered catalog; that match is the non-peptidic check. Compare molblock SHA-256 through M END. Confirm methods.md contains that SID and the catalog Label. Read catalog Score and apply the winner rule.

Allow at most two download attempts with a 30-second timeout each; if unavailable, stop with an operational blocker. Do not run Foldit. Do not inspect puzzle zips. Do not require a protein PDB.