Table 2.

Summary of de novo constructed molecules using focused libraries.

(i)	(ii)	(iii)	(iv)	(v)	(vi)	(vii)	(viii)
Scoring Function	Sampling Method	Average #Builta	Average #Uniqueb	% Chem Identity Builtc	% Pose Identity Builtd	% Pose Identity Uniquee	Time (sec)
SGE	standardf	169.6	18.2	72.4	40.6	27.9	3,317
FPS	standard	182.1	17.1	72.5	43.9	34.5	2,995
SGE + FMS	standard	162.8	18.1	73.6	48.4	43.1	2,990
MGE + TAN	standard	180.2	19.8	84.9	51.1	38.5	14,080
MGE + FPS	standard	149.7	18.2	73.9	46.0	36.3	3,327
MGE + FPS	enhancedg	636.7	38.7	83.3	57.3	46.8	20,637

^aAverage number of molecules per receptor (from Built Ensembles).

^bAverage number of molecules per receptor (from Unique Ensembles).

^cPercent Built Ensembles containing a molecule with TAN=1 to cognate ligand.

^dPercent Built Ensembles containing a molecule with TAN=1 and RMSD < 2.0 Å to cognate ligand.

^ePercent Unique Ensembles where best scoring molecule with TAN=1 has RMSD < 2.0 Å to cognate ligand.

^f25 molecules per layer of growth.

^g100 molecules per layer of growth.