Table 3. Experimental Log RT Values and Computed log τ Values (Expressed in Minutes, Log Scale) for the Liu Data Set.

	log RTa	log τb	log RTpredc	residual ed	similaritye
tiotropium	3.27	14.6 ± 0.63	3.31	–0.04	1.00
BS46	3.11	13.0 ± 1.11	2.98	0.13	0.22
darifenacin	2.31	10.4 ± 0.58	2.45	–0.14	0.10
NMS	1.96	7.70 ± 0.61	1.90	0.06	0.41

^aExperimental log RT values.

^bComputed log τ values obtained from the 5 CV wt-META-D protocol, expressed as the mean ± SEM.

^cLog RT values (log RT_pred) calculated using equation 2.

^dResidual error vector e (calculated as log RT − log RT_pred).

^eTanimoto similarity calculated with respect to tiotropium (see Methods).