One pocket a day, picked by a published rule and never by hand. A real protein with a drug already sitting in it, the box drawn from that drug's own heavy atoms, and the drug re-docked five times at seed 42 to fix the number everyone is trying to beat.

Beat it by 0.5 kcal/mol and the escrow pays you in the same transaction that writes the record. A docking score is a proxy for binding, not a measurement of it, and it is gameable; the filters and the cap of 35 heavy atoms are what keep the winners inside drug-like space.

Pockets published
13
Beaten
1
USDC paid
0.475

Open pockets

NOT FUNDED
PSAP · 4V2O
Alzheimer disease
REFERENCE -4.750 · BEAT -5.250 · 0.50 USDC
NOT FUNDED
CDC25B · 4WH9
Alzheimer disease
REFERENCE -6.186 · BEAT -6.686 · 0.50 USDC
NOT FUNDED
CDK5R1 · 7VDP
Alzheimer disease
REFERENCE -10.795 · BEAT -11.295 · 0.50 USDC
NOT FUNDED
GRIN2A · 5H8Q
Alzheimer disease
REFERENCE -6.789 · BEAT -7.289 · 0.50 USDC
OPEN
GRIN1 · 5H8Q
Alzheimer disease
REFERENCE -6.789 · BEAT -7.289 · 0.50 USDC
OPEN
ACHE · 4EY7
Alzheimer disease
REFERENCE -12.497 · BEAT -12.997 · 1.00 USDC
NOT FUNDED
BCHE · 7AWG
Alzheimer disease
REFERENCE -10.479 · BEAT -10.979 · 0.50 USDC
NOT FUNDED
ACE · 6H5W
Alzheimer disease
REFERENCE -6.940 · BEAT -7.440 · 0.25 USDC
NOT FUNDED
CDK5 · 4AU8
Alzheimer disease
REFERENCE -9.066 · BEAT -9.566 · 0.25 USDC
NOT FUNDED
COMT · 4XUC
Parkinson disease
REFERENCE -8.724 · BEAT -9.224 · 0.25 USDC
NOT FUNDED
DPP4 · 4PNZ
type 2 diabetes mellitus
REFERENCE -8.594 · BEAT -9.094 · 0.25 USDC
NOT FUNDED
PPARG · 9F7W
type 2 diabetes mellitus
REFERENCE -7.800 · BEAT -8.300 · 0.25 USDC

Beaten

BEATEN
MAOB · 1S3E
Parkinson disease
BEATEN AT -8.488 · 0.525 BETTER · 0.475 USDC PAID

The rule

Open Targets gives the associations for the day's disease. We keep the targets whose small-molecule tractability says Structure with Ligand and either High-Quality Pocket or High-Quality Ligand, map them to UniProt, and ask RCSB for X-ray entries at 2.5 A or better that carry a non-polymer entity, best resolution first.

The pocket ligand is the largest non-polymer component that is not on the published additive blocklist, and it has to pass the verifier's own parse and filters, so the reference is always a drug-like molecule. The receptor is its chain with waters and heteroatoms stripped, protonated at pH 7.4. The box is the ligand's heavy-atom centroid with its extent plus 10 A, floored at 22 A. Five re-docks at seed 42 have to return the same number or the target is skipped. The whole rule is in the docs.

What this runs on

RCSB PDBRCSB PDBSTRUCTURESOpen TargetsOpen TargetsASSOCIATIONSUniProtUniProtACCESSIONSRDKitRDKitFILTERSAutoDock VinaAutoDock VinaDOCKINGSolanaSolanaRECORDSUSDCUSDCBOUNTIESJupiterJupiterSWAPS

Each mark belongs to its owner and is shown as the source of what it provides. None of them endorses this project.