Fig. 2
From: A graph-based approach to construct target-focused libraries for virtual screening
Graph representation of rigids and linkers. Sample molecular fragments: a a rigid fragment, pyridine, with six constituent atoms in the bold outline and two possible connections to C.3 and C.ar in the dashed outline, b a three-atom linking fragment containing C.3 carbon with up to 3 connections, C.3 carbon with up to 2 connections, and N.3 nitrogen with up to 2 connections. Examples of 2-molecules: c two identical rigids connected to each other, d, e two possible ways of connecting rigid and linker fragments shown in a, b