TABLE 1.

Virtual hits selected for experimental validation

NCIa no.	IDb	VS scorec	SIEd	Rank
614641		−35.1	−9.6	12
45210	C11	−34.7	−8.7	18
344553		−34.6	−8.7	20
162535	C35	−33.9	−8.3	38
79710	C10	−33.9	−8.8	41
641601		−33.4	−10.1	58
89166	C66	−33.0	−7.7	79
641753		−32.8	−8.2	92
7809		−32.8	−8.1	96
37204	C04	−32.7	−8.0	102
674000		−31.0	−8.8	257
623766		−29.4	−8.1	562

^a National Cancer Institute.

^b Short identification label.

^c Values are in arbitrary units. These are the empirical scores from the docking step of the high throughput virtual screening (VS). More negative numbers suggest better affinity.

^d Values are in kcal/mol. The final step in the virtual screening involves rescoring of the docked poses using a higher quality binding free energy calculation, in this case with the SIE function (34, 35). The predicted binding affinities are generally in the micromolar range.