- Docking Simulation 131
- Get ligand structures from PubChem
Here we’ll guide you to query PubChem6,7and download your query result
into a ligand database (Fig. 2).
One should take note that downloading everything from PubChem is
possible but not recommended since there are huge number of compounds
stored in PubChem database.
Materials
- Information of your ligands. For example, you should know the name
of the ligand, to which they are similar, or molecular weight range
and so on.
(a)(b)(c)(d)Figure 2. Searching ligands from PubChem. (a) PubChem entrance interface.
(b) PubChem search result page and the link bringing the users to the batch download
interface (black box). (c) Detailed information page of single compound. It may be
downloaded with the download link provided (black box). (d) Batch download interface of
query result.