MAOB · 1S3E
The pocket
Crystal structure of MAOB in complex with 6-hydroxy-N-propargyl-1(R)-aminoindan. MAOB carries an Open Targets association of 0.628 with Parkinson disease, and its small-molecule tractability reads approved drug, druggable family, high-quality ligand, high-quality pocket, structure with ligand. The receptor here is chain A of 1S3E with waters and heteroatoms stripped and hydrogens added at pH 7.4; its sha256 is pinned in every record so a changed file would change every hash downstream.
The reference and the number to beat
The crystallised drug is re-docked by us, five times at seed 42, and the five runs have to return the same number. That number is the reference score. A submission wins when it is at or below the reference minus 0.5 kcal/mol, published per target, so a difference inside the method's own noise never pays.
The reference ligand passes the same filters a submission has to pass, which is the precondition for using it as the number to beat.
The record
Re-run it yourself
Fetch the pinned verifier from this site and run the same molecule against the same file. The score comes back identical, because the seed, the exhaustiveness, the CPU count, the box and the receptor hash are all fixed and published. The target files are fetched from here on first use.
curl -sO https://medfrontier.xyz/verifier/medfrontier-verifier.tar.gz && tar xzf medfrontier-verifier.tar.gz uv venv verifier/.venv --python 3.12 && uv pip install --python verifier/.venv/bin/python -r verifier/requirements.txt verifier/.venv/bin/python verifier/verify.py re-run MAOB-1S3E "C#CCN(F)[C@@H]1CCc2ccc(O)cc21" \ --expect 9ac872c757bf3580820abe7bebd28f5999357df078accf895c9eb1b1aec391ed
The verifier prints the filter table, the score and the result hash as JSON. With --expect it compares the hash with the one in the settlement record and exits non-zero if they differ. The five files are also served one by one under /verifier/.