Table II.

Results of computational docking

rank1	energy terms
	total2	vdW H3	vdW C4	H-bond5	electrostatic6	hydrophobic7
1	−44.9	−4.71	−37.83	−4.71	−1.10	−12.32
2	−40.6	−5.76	−32.46	−3.68	−1.31	−11.48
3	−39.4	−5.76	−31.49	−7.75	−2.43	−8.80
4	−36.2	−3.55	−39.56	−2.65	0.42	−13.89
5	−35.9	−4.56	−21.10	−17.63	−4.53	−8.71
6	−35.6	−3.30	−27.97	−7.93	−0.51	−9.68
7	−35.3	0.07	−25.46	−9.20	−1.05	−9.59
8	−35.3	−0.30	−26.78	−3.53	−0.55	−11.70
9	−35.2	−3.05	−28.23	−8.29	−3.38	−11.30
10	−35.2	−7.25	−33.14	−10.48	−2.26	−10.74

¹Each docking result was ranked according to its total energy. In our application, the lowest energy solution (rank 1) was well separated from the succeeding solutions, lending confidence to the result.

²Total energy of the conformation. These values are reported as kcal/mol by ICM but should only be taken as relative binding energies due to various approximations during the calculation.

³van der Waals grid potential using a hydrogen probe.

⁴van der Waals grid potential using a carbon probe.

⁵Hydrogen bonding grid potential.

⁶Electrostatic grid potential.

⁷Hydrophobic grid protential.