PSAP · 4V2O

CLQ, the molecule crystallised in this pocket, turning inside the published docking box. Centre 36.082, 60.781, 98.132, size 22 x 22 x 22 A.

NOT FUNDED·0.50 USDC

The pocket

Structure of saposin B in complex with chloroquine. PSAP carries an Open Targets association of 0.559 with Alzheimer disease, and its small-molecule tractability reads high-quality pocket, structure with ligand. The receptor here is chain B of 4V2O 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 entry4V2O, X-ray at 2.13 A

UniProtP07602

Pocket ligandCLQ, N4-(7-CHLORO-QUINOLIN-4-YL)-N1,N1-DIETHYL-PENTANE-1,4-DIAMINE

Box centre36.082, 60.781, 98.132

Box size22 x 22 x 22 A

Receptor sha256c5e19f49764e0d9fa08e5e3e2d78a67652514178435a61bf7ea7320983c844a4

Target hash3454d9bfc4128d7f6b25a1f972e665f7f64701d32b4ada9da6b607193c460f1a

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-4.750 (-4.75, -4.75, -4.75, -4.75, -4.75)

Margin0.5

To beat-5.250

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

FilterCLQ

Molecular weight319.9 (max 500)

logP4.81 (max 5)

H-bond donors1 (max 5)

H-bond acceptors3 (max 10)

Rotatable bonds8 (max 8)

TPSA28.2 (max 140)

Heavy atoms22 (max 35)

Rings2 (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 PSAP-4V2O "CCN(CC)CCC[C@@H](C)Nc1ccnc2c1ccc(c2)Cl"

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/.