Finding Potential Multitarget Ligands Using PubChem

  • Methods Mol Biol. 2018:1825:63-91. doi: 10.1007/978-1-4939-8639-2_2.
Sunghwan Kim  1 ,  Benjamin A Shoemaker  2 ,  Evan E Bolton  2 ,  Stephen H Bryant  2
Affiliations
  • 1. Department of Health and Human Services, National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Bethesda, MD, USA. [email protected].
  • 2. Department of Health and Human Services, National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Bethesda, MD, USA.
PMID: 30334203 DOI: 10.1007/978-1-4939-8639-2_2
Abstract

PubChem ( https://pubchem.ncbi.nlm.nih.gov ) is a key chemical information resource, developed and maintained by the US National Institutes of Health. The present chapter describes how to find potential multitarget ligands from PubChem that would be tested in further experiments. While the protocol presented here uses PubChem's Web-based interfaces to allow users to follow it interactively, it can also be implemented in computer software by using programmatic access interfaces to PubChem (such as PUG-REST or E-Utilities).

Keywords
E-Utilities; Entrez; FLink; Multitarget ligand; PUG-REST; PubChem; Virtual screening.