Table 1:

Overlap coefficients for the different solutes in a cubic box encompassing the binding pockets in the Drude versus additive simulation for each protein target.

	P38	Factor Xa	HDM2	TRMD	TYK2
FragMap
meoo	0.58	0.74	0.79	0.63	0.59
imin	0.49	0.62	0.75	0.48	0.53
iminh	0.50	0.61	0.75	0.52	0.54
foro	0.55	0.63	0.79	0.54	0.47
forn	0.55	0.62	0.80	0.61	0.50
mamn	0.52	0.47	0.77	0.57	0.34
aceo	0.54	0.53	0.79	0.34	0.60
benc	0.49	0.55	0.63	0.53	0.57
prpc	0.46	0.54	0.62	0.58	0.66
aalo	0.61	0.65	0.73	0.65	0.61
tipo	0.71	0.81	0.89	0.78	0.75
aalc	0.62	0.66	0.75	0.65	0.67
gehc	0.54	0.64	0.78	0.51	0.60
acec	0.48	0.49	0.75	0.32	0.56
Average	0.55	0.61	0.76	0.55	0.57

meoo: methanol O, imin: imidazole acceptor N, imih, imidazole donor N, foro: formamide O, forn, formamide N, mamn: methylammonium N, aceo, acetate O, benc, benzene Cs, prpc, propane Cs, aalo, acetaldehyde O, tipo, Tip3P O, aalc, acetaldehyde carbonyl C, gehc: imidazole Cs and acec: acetate carbonyl C.