Table 3.

Approximate binding scores computed for EpoB in complex with mutants of yeast tubulin as a function of binding mode model and computational scoring function.^[a]

Tubulin form	Electron Crystallography Model[b]				NMR Model[c]
	Scoring model				Scoring model
	Chem[d]	Drug[e]	G[f]	PMF[g]	Chem	Drug	G	PMF
Tub2-BBBBB	−23.14	−100.8	−195.0	−40.49	−22.43	−113.4	−181.6	−33.00
Tub2-BBBBY	−23.02	−101.9	−194.8	−36.79	−21.62	−111.0	−176.8	−27.03
Tub2-BBYBB	−22.66	−97.7	−193.8	−38.96	−21.90	−108.6	−177.1	−32.95
Tub2-BYBBB	−22.11	−100.5	−197.4	−36.48	−20.97	−111.9	−177.2	−36.21
Tub2-BBBYB	−19.55	−87.5	−165.6	−27.56	−19.19	−102.4	−160.4	−18.96
Tub2-YBBBB	−22.60	−99.7	−188.3	−39.65	−16.80	−96.2	−139.7	−11.36
Tub2-YYYYY	−10.72	−83.8	−126.4	−17.00	−14.20	−93.9	−145.9	−11.11
Correlation R(log[ED50])	0.75	0.51	0.73	0.68	0.83	0.76	0.70	0.77

^[a]Different scoring functions have different physical interpretations, but in each case a more negative score indicates stronger binding, and in each case, as shown in the bottom row, scores should approximately correlate with log[ED₅₀].

^[b]Ref.^[7]

^[c]Ref.^[10]

^[d]ChemScore^[18]

^[e]DrugScore^[19]

^[f]G-Score^[20]

^[g]PMF^[21]