The 140 protein-ligand complexes used for validating ITScore (Huang and Zou, J Comput Chem 27: 1866-1875, 2006).

PDB     logK

1AAQ   -8.39
1ABE   -7.02
1ABF   -5.42
1ACJ   -7.30
1ADB   -8.39
1ADD   -6.74
1APB   -5.82
1APT   -9.40
1APU   -7.70
1BAP   -6.85
1BRA   -1.83
1BZM   -6.03
1CBX   -6.30
1CIL   -9.43
1CPS   -6.66
1CTT   -4.52
1DIH   -5.74
1DOG   -4.02
1DWB   -2.92
1DWC   -7.40
1DWD   -9.45
1EBG  -10.82
1EED   -4.70
1ELA   -6.35
1ELC   -7.15
1EPO   -7.90
1EPP   -7.10
1ETR   -7.40
1ETS   -8.52
1ETT   -6.19
1FKF   -9.70
1HBV   -6.36
1HPV   -9.22
1HSL   -7.29
1HTF   -8.09
1HTG   -9.68
1HVI  -10.07
1HVJ  -10.45
1HVK  -10.11
1HVL   -8.99
1HVR   -9.51
1L82   -3.95
1L83   -3.75
1L86   -4.85
1L87   -3.37
1LDM   -5.40
1LYB  -11.41
1MBI   -1.88
1MFE   -5.31
1MNC   -8.99
1NSC   -3.00
1NSD   -5.30
1PGP   -5.70
1PHE   -5.70
1PHF   -4.40
1PHG   -8.66
1PPC   -6.46
1PPH   -6.22
1PPK   -7.65
1PSO  -10.34
1R09   -4.90
1RBP   -6.72
1RNE   -9.40
1SBP   -6.92
1SRE   -4.00
1TLP   -7.55
1TMN   -7.30
1TMT   -6.23
1TNG   -2.93
1TNH   -3.36
1TNI   -1.70
1TNJ   -1.96
1TNK   -1.49
1TNL   -1.88
1ULB   -5.30
2CGR   -7.27
2CPP   -6.07
2CTC   -3.89
2ER0   -6.30
2ER6   -7.22
2ER7   -8.90
2ER9   -7.70
2GBP   -7.60
2GPB   -2.77
2IFB   -5.43
2PHH   -4.68
2R04   -6.22
2TMN   -5.87
2TSC   -8.52
2XIS   -5.82
2YPI   -4.82
3CPA   -3.88
3DFR  -10.30
3ER3   -7.05
3PTB   -4.74
3TMN   -5.89
3TPI   -4.30
4DFR   -9.70
4ER1   -6.60
4ER4   -6.79
4FAB  -10.53
4GR1   -1.70
4HMG   -2.55
4HVP   -6.15
4PHV   -9.15
4TLN   -3.72
4TMN  -10.19
4TS1   -5.60
5ABP   -6.63
5CNA   -2.00
5CPP   -5.88
5ER2   -6.50
5HVP   -7.70
5TIM   -2.30
5TLN   -6.37
5TMN   -8.04
6ABP   -6.36
6ACN   -3.00
6CPA  -11.52
6RSA   -5.00
6TMN   -5.04
7ABP   -6.45
7CPA  -14.00
7CPP   -3.80
7DFR   -7.40
7HVP   -9.62
8ABP   -8.00
8CPA   -9.14
9AAT   -8.22
9ABP   -8.00
9HVP   -8.35

* Among the listed PDB codes, nine complex structures, each containing two different ligand conformations, were treated separately: 1ABE, 1ABF, 5ABP, 6ABP, 7ABP, 8ABP, 9ABP, 1APB, and 1BAP, corresponding to 18 protein-ligand complexes [3].

** The affinity data were taken from the follwing references:
3.Eldridge, M. D.; Murray, C.W.; Auton, T. R.; Paolini, G. V.; Mee, R. P. J Comput Aided Mol Des 1997, 11, 425.
2.Bohm, H. J. J Comput Aided Mol Des 1998, 12, 309.
3.Muegge, I.; Martin, Y. C. J Med Chem 1999, 42, 791.