Table 5

Ranks and distance values for the case shown in Figure 5 where SIMCOMP outperforms both 3DZD and USR.

3DZD

USR-k

USR

Correlation

Euclidean

Manhattan

Manhattan

Manhattan

Rank

Value

Rank

Value

Rank

Value

Rank

Value

Rank

Value

1

0.9947

1

1.2152

1

0.8419

1

0.6752

1

0.6865

2

0.9918

2

1.2690

2

0.8376

2

0.6621

2

0.6732

3

0.9913

3

1.2969

3

0.8373

3

0.6620

3

0.6632

4

0.9825

196

1.9634

73

0.7844

227

0.5226

238

0.5281

5

0.9792

344

2.1038

245

0.7574

243

0.5208

397

0.5041

The top 3 structures retrieved are inactives with actives found much later shown in the fourth and the fifth rows.

Venkatraman et al. Journal of Cheminformatics 2009 1:19   doi:10.1186/1758-2946-1-19