PLK1 · 8CRC

VIH, the molecule crystallised in this pocket, turning inside the published docking box. Centre -12.395, -3.183, -17.023, size 22 x 22 x 22 A.

NOT FUNDED·0.50 USDC

The pocket

Structure of human Plk1 PBD in complex with Allopole-A. PLK1 carries an Open Targets association of 0.543 with Alzheimer disease, and its small-molecule tractability reads advanced clinical, druggable family, high-quality ligand, high-quality pocket, structure with ligand. The receptor here is chain A of 8CRC 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.

FieldValue

PDB entry8CRC, X-ray at 1.65 A

UniProtP53350

Pocket ligandVIH, 7-chloro-4-(cyclopropylmethyl)-1-thioxo-2,4-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-5(1H)-one

Box centre-12.395, -3.183, -17.023

Box size22 x 22 x 22 A

Receptor sha2566ac7cdbd158f794b4a497b445cdd548e4b3260dbfedde0c49b48658611c7fb81

Target hashfc57d1328389c4099cad2a4d26b3341114c75c01331ef24bd517493d346ce685

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.

Scorekcal/mol

Reference-5.860 (-5.86, -5.86, -5.86, -5.86, -5.86)

Margin0.5

To beat-6.360

The reference ligand passes the same filters a submission has to pass, which is the precondition for using it as the number to beat.

FilterVIH

Molecular weight312.8 (max 500)

logP2.83 (max 5)

H-bond donors1 (max 5)

H-bond acceptors4 (max 10)

Rotatable bonds2 (max 8)

TPSA55.1 (max 140)

Heavy atoms19 (max 35)

Rings4 (max 5)

PAINSno match

SMILES

Submissions

0 commits are on chain for this pocket. The order is the chain's: a commit is placed by its slot, then by its index inside that slot, and a later commit waits while an earlier one is still inside its window of 1500 slots. Submit a molecule from your wallet or run it through the SDK.

SUBMISSIONS, LIVE FROM THE RECORDS

No submission yet. A commit appears here the moment it lands, and its status follows the records.

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 PLK1-8CRC "c1c2c(sc1Cl)C(=O)N(C3=NNC(=S)N23)CC4CC4"

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/.