Chemistry Reference
In-Depth Information
Scan for primary amine
Figure 9.15
Scaffold for scanning amine fragments for P3 pocket.
Figure 9.16
Best fit for targeted active with the 10s loop up is consistent with the crystal
structure shown (pdb code 2IRZ).
The in-house web-tool is described in the next section, which enables modelers and
chemists to perform such targeted library designs, especially with respect to scanning of
small fragments for enhanced ligand binding affinity.
9.6 Virtual Library Tool Kit
A number of library design tools have been developed by Merck's molecular modeling
group to facilitate the design of compound libraries for various purposes, such as small
compound libraries in support of specific medicinal chemistry projects or large compound
