Table 1 PDB codes of the protein-ligand complexes in the three test sets

1GNM, 1GNN, 1GNO, 1A30, 1A9M, 1AAQ, 1AJV, 1AJX, 1B6J, 1B6K, 1B6L, 1B6M, 1BDQ, 1BV7, 1BV9, 1BWA, 1BWB, 1C70, 1D4K, 1D4L, 1D4Y, 1DIF, 1DMP, 1G2K, 1G35, 1HBV, 1HEG, 1HIH, 1HII, 1HOS, 1HPO, 1HPS, 1HPV, 1HPX, 1HSH, 1HVH, 1HVI, 1HVJ, 1HVK, 1HVL, 1HVR, 1HVS, 1HWR, 1HXB, 1HXW, 1IIQ, 1IZH, 1IZI, 1LZQ, 1MES, 1MET, 1MEU, 1MRW, 1MRX, 1MSM, 1MSN, 1MTR, 1NH0, 1ODY, 1OHR, 1PRO, 1QBR, 1QBS, 1QBT, 1QBU, 1SBG, 1SDT, 1SDU, 1SDV, 1SGU, 1SH9, 1T7J, 1W5V, 1W5W, 1W5X, 1W5Y, 1Z1H, 1Z1R, 1ZP8, 1ZPA, 1ZSF, 1ZSR, 2AOC, 2AOD, 2AOE, 2AQU, 2AVM, 2AVO, 2AVQ, 2AVS, 2AVV, 2BPV, 2BPY, 2BQV, 2F80, 2F81, 2F8G, 2FGU, 2FGV, 2HB3, 2I0A, 2I0D, 7HVP, 7UPJ, 2HS2, 2AOG, 2HS1, 1A94, 1AID, 1KZK, 1TCX, 3AID

Trypsin complexes ( N = 73)

1C1R, 1C5P, 1C5Q, 1C5S, 1C5T, 1CE5, 1F0T, 1F0U, 1K1I, 1K1J, 1K1L, 1K1M, 1K1N, 1OSS, 1PPC, 1PPH, 1QB1, 1QB6, 1QB9, 1QBN, 1QBO, 1TNG, 1TNH, 1TNI, 1TNJ, 1TNK, 1TNL, 1V2J, 1V2K, 1V2L, 1V2N, 1V2Q, 1V2R, 1V2S, 1V2T, 1V2U, 1V2W, 2A31, 2BZA, 2FX6, 1BRA, 1G3B, 1G3C, 1G3D, 1G3E, 1GHZ, 1GI1, 1GI4, 1GI6, 1GJ6, 1J16, 1J17, 1O2H, 1O2J, 1O2K, 1O2N, 1O2O, 1O2Q, 1O2S, 1O2W, 1O2X, 1O2Z, 1O30, 1O33, 1O36, 1O38, 1O3D, 1O3F, 1O3H, 1O3I, 1O3J, 1O3K, 1V2O

Carbonic anhydrase complexes ( N = 44)

1BN1, 1BN3, 1BN4, 1BNN, 1BNQ, 1BNT, 1BNU, 1BNV, 1BNW, 1A42, 1AVN, 1BCD, 1CIL, 1CIM, 1CIN, 1CNW, 1CNX, 1CNY, 1G1D, 1G45, 1G46, 1G48, 1G4J, 1G4O, 1G52, 1G53, 1G54, 1I9L, 1I9M, 1I9N, 1I9O, 1I9P, 1I9Q, 1IF7, 1IF8, 1OKL, 1TTM, 1XPZ, 1XQ0, 1YDA, 1YDB, 1YDD, 2EZ7, 2H4N