Table 1. Inhibitors bound to protein interaction sites, the PPI set.

Potency is taken from reported K_d or K_i values where available; if unavailable, IC₅₀ values were used instead. In two cases (“-NR-”), no measure of potency has been reported. θ_lig indicates the fraction of ligand SASA exposed in the complex, as defined in Equation 1.

Protein target	PDB id	Inhibitor molecular weight (Da)	Potency (μM)	Ligand efficiency (kcal/mol per non-hydrogen atom)	θlig
ZipA	1y2f	424	12	0.22	0.57
HPV E2	1r6n	608	0.18	0.22	0.56
XIAP-BIR3	1tft	535	0.005	0.29	0.52
HIV-gp41	2kp8	580	14	0.15	0.51
S100B	3gk1	279	80	0.29	0.49
IL-2	1pw6	534	6	0.2	0.47
PCNA	3vkx	651	3	0.33	0.47
Grb2-SH2	3in7	556	-NR-	-NR-	0.46
Menin	4gq4	415	0.022	0.39	0.45
VHL	3zrc	410	5.4	0.24	0.45
TNFα	2az5	548	22	0.16	0.45
calmodulin	1ctr	408	1	0.29	0.43
clathrin	4g55	475	12	0.24	0.42
Mdm2	4erf	478	0.0004	0.4	0.41
SHANK PDZ	3o5n	304	17.2	0.29	0.40
integrin	2vc2	523	-NR-	-NR-	0.40
BRD4	2yel	423	0.0155	0.33	0.39
calpain	1alw	308	0.3	0.68	0.38
Bcl-xL	1ysi	552	0.036	0.27	0.38
HIV integrase	4e1n	438	0.019	0.33	0.37
WDR5	3ur4	383	0.45	0.31	0.34