Table 3.

Binding affinities (∆G _bind in kJ/mol) for the three studied HSP90 inhibitor sets calculated with Glide (GScore and E_model), induced-fit docking protocol (IFDScore), and MM/GBSA. In addition, the experimental data [23] are included (Exp.)

	Ligand	Exp.	GScore	Emodel	IFDScore	MM/GBSA
Set 1	80	−32.6	−42.6	−326.8	−2079.7	−367.9
	81	−38.2	−46.9	−398.1	−2086.9	−379.7
	82	−28.2	−47.0	−378.7	−2083.8	−395.5
	83	−27.5	−45.4	−375.6	−2085.9	−413.1
	84	−29.9	−45.4	−368.3	−2081.5	−405.6
Set 2	100	−24.6	−41.3	−333.9	−2054.0	−342.8
3VHA	101	−38.3	−38.7	−289.5	−2047.0	−311.1
	105	−39.5	−37.4	−300.7	−2046.5	−319.5
	106	−40.3	−37.8	−308.4	−2046.6	−298.7
Set 2	100	−24.6	−39.7	−282.2	−1973.7	−357.2
2WI7	101	−38.3	−38.4	−282.9	−1973.4	−310.9
	105	−39.5	−40.7	−307.1	−1978.7	−348.0
	106	−40.3	−39.5	−309.7	−1974.8	−338.8
Set 3	10	−30.3	−51.5	−444.6	−1980.7	−292.2
	11	−38.1	−46.9	−401.6	−1977.9	−307.1
	15	−29.5	−54.1	−512.3	−1988.8	−347.7
	19	−29.6	−47.8	−444.2	−1980.4	−306.3
	21	−38.3	−54.2	−493.0	−1989.1	−395.8
	23	−31.5	−50.3	−468.3	−1985.9	−333.7
	26	−43.9	−53.7	−458.7	−1987.1	−383.3
	28	−37.4	−54.4	−457.6	−1986.9	−316.1
	34	−29.7	−51.4	−447.2	−1991.3	−305.0
	61(R)	>−24.6	−50.2	−415.5	−1981.7	−271.4
MADtr	Set 1		3.9	17.6	3.8	18.2
	Set 2		6.8	18.5	8.3	18.0
	3WI7		5.6	8.7	4.8	17.5
	Set 3		4.3	22.3	5.1	29.4
R	Set 1		0.05	0.20	0.21	−0.70
	Set 2		−0.97	−0.86	−1.00	−0.91
	3WI7		−0.02	0.67	0.42	−0.55
	Set 3		0.32	0.11	0.16	0.70
τ	Set 1		−0.20	0.00	−0.20	−0.60
	Set 2		−0.67	0.00	−0.67	−0.67
	3WI7		0.00	1.00	0.33	−0.33
	Set 3		0.20	0.20	0.11	0.42

For set 2, two series of results are given, based on either the 3VHA or 2WI7 crystal structures, the latter including Wat2 for ligands 101, 105, and 106. The lower part of the table contains the quality metrics of the various results: the mean absolute deviation after removal of the systematic error (MADtr), the correlation coefficient (R) and Kendall’s rank correlation coefficient (τ). Only the best scores among all obtained structures are reported