Table 1.

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

Molecules XP_1TUB	Entry ID	Evdw (kcal/mol)	Ecoul (kcal/mol)	XP_Hbond (kcal/mol)	Glide energy (kcal/mol)	Glide score (kcal/mol)
TXL	2	−50.742	−17.070	−6.524	−67.812	−11.457
	3	−62.771	−12.273	−4.796	−75.044	−11.388
	4	−49.154	−15.641	−5.102	−64.796	−11.376
	5	−42.541	−18.190	−5.496	−60.730	−11.000
	6	−63.640	−12.364	−4.785	−76.004	−10.944
I	37	−38.409	−15.196	−3.840	−54.312	−8.633
	46	−40.854	−10.740	−3.483	−51.324	−8.187
	61	−40.429	−11.827	−2.991	−52.255	−7.913
	62	−29.342	−10.790	−3.914	−40.132	−7.894
	67	−46.455	−9.696	−3.289	−56.152	−7.786
II	27	−39.827	−17.041	−4.333	−56.868	−8.980
	28	−32.732	−15.503	−4.847	−48.235	−8.939
	29	−41.981	−16.321	−4.029	−58.302	−8.892
	31	−45.321	−12.351	−4.064	−57.672	−8.763
	32	−30.281	−19.072	−4.907	−49.353	−8.754
III	40	−39.822	−15.938	−3.840	−53.114	−8.402
	44	−44.417	−10.933	−2.733	−55.411	−8.302
	53	−37.651	−6.594	−4.340	−44.245	−8.043
	55	−38.371	−13.911	−4.077	−52.282	−8.024
	56	−32.881	−8.881	−4.460	−41.761	−7.995
IV	26	−30.654	−15.127	−4.435	−45.781	−8.986
	36	−30.819	−15.196	−3.900	−46.015	−8.640
	42	−35.170	−20.082	−3.943	−55.251	−8.351
	51	−30.806	−9.549	−3.545	−40.355	−8.071
	69	−34.047	−10.006	−3.343	−44.053	−7.771