Table 2.

Van der Waals, Coulomb, Glide energies, and Glide scores of the best five docked configurations of ligands complexed within the active site of 1JFF

Molecules XP_1JFF	Entry ID	Ecoul (kcal/mol)	Evdw (kcal/mol)	XP_Hbond (kcal/mol)	Glide energy (kcal/mol)	Glide score (kcal/mol)
TXL	2	−21.561	−50.704	−5.679	−72.265	−13.213
	3	−17.823	−57.696	−5.675	−75.519	−12.410
	4	−16.617	−48.912	−6.551	−65.529	−12.249
	5	−20.063	−58.461	−5.918	−78.524	−11.963
	6	−16.753	−62.965	−5.736	−79.718	−11.925
I	51	−8.737	−32.992	−3.360	−41.729	−7.800
	53	−4.839	−36.969	−3.858	−41.808	−7.774
	60	−10.322	−33.839	−3.799	−44.161	−7.611
	68	−10.992	−32.916	−3.360	−43.909	−7.421
	76	−9.886	−37.225	−2.880	−47.111	−7.342
II	42	−7.262	−35.251	−4.407	−42.513	−8.158
	54	−12.079	−36.535	−4.168	−48.614	−7.771
	55	−14.398	−32.347	−3.953	−46.746	−7.755
	62	−8.215	−36.853	−3.635	−45.069	−7.590
	66	−9.262	−31.662	−3.840	−40.924	−7.480
III	44	−4.873	−44.928	−2.880	−49.800	−8.046
	64	−9.576	−30.973	−2.933	−40.549	−7.579
	65	−8.012	−37.189	−4.032	−45.201	−7.550
	69	−5.568	−36.862	−3.840	−42.430	−7.419
	72	−9.494	−38.217	−3.840	−47.712	−7.382
IV	36	−10.944	−29.972	−4.000	−40.916	−8.500
	38	−10.630	−27.024	−4.169	−37.655	−8.334
	46	−8.039	−29.926	−3.631	−37.965	−8.026
	49	−10.852	−28.604	−4.153	−39.457	−7.955
	59	−12.522	−20.947	−3.920	−39.457	−7.628