Finding Potential Multitarget Ligands Using PubChem

Sunghwan Kim; Benjamin A Shoemaker; Evan E Bolton; Stephen H Bryant

doi:10.1007/978-1-4939-8639-2_2

Finding Potential Multitarget Ligands Using PubChem

Methods Mol Biol. 2018:1825:63-91. doi: 10.1007/978-1-4939-8639-2_2.

Authors

Sunghwan Kim¹, Benjamin A Shoemaker², Evan E Bolton², Stephen H Bryant²

Affiliations

¹ Department of Health and Human Services, National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Bethesda, MD, USA. kimsungh@ncbi.nlm.nih.gov.
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.

Publication types

Research Support, N.I.H., Intramural

MeSH terms

Databases, Chemical*
Drug Discovery / methods*
Humans
Internet*
Ligands
National Institutes of Health (U.S.)
Pharmaceutical Preparations / chemistry
Pharmaceutical Preparations / metabolism*
Software*
United States
User-Computer Interface

Substances

Ligands
Pharmaceutical Preparations