Table 1.

Brief description of the experimental and the computer-generated databases. (*) The sign of the docking score is changed from negative to positive for consistency with the affinity values. These databases are freely accessible using the link in Ref. [38].

Database	Number of Complexes	Mean Affinity	Mean Docking Score (*)
Experimental	2408	5.98 ($p{K}_d$)
Computer generated	28,200	7.48 ($p{K}_i$)	11.43