Table 1 Overview of the steps necessary to apply the two presented approaches to extend similarities

1

Review literature/examine structure

Calculate frequently occurring

to determine BI

substructures (BI) in known

ligands with FTM

2

Fragment relevant substructure

Build fingerprint from

and build binary occurrence

frequently occurring

fingerprint from all fragments

substructures

3

Rank DB with s i m _{e x t}

Rank DB with s i m _{e x t}