Scaffold network generator: A tool for mining molecular structures

  • Matlock M
  • Zaretzki J
  • Swamidass S
  • 38

    Readers

    Mendeley users who have this article in their library.
  • 7

    Citations

    Citations of this article.

Abstract

SUMMARY: Scaffold network generator (SNG) is an open-source command-line utility that computes the hierarchical network of scaffolds that define a large set of input molecules. Scaffold networks are useful for visualizing, analysing and understanding the chemical data that is increasingly available through large public repositories like PubChem. For example, some groups have used scaffold networks to identify missed-actives in high-throughput screens of small molecules with bioassays. Substantially improving on existing software, SNG is robust enough to work on millions of molecules at a time with a simple command-line interface. AVAILABILITY AND IMPLEMENTATION: SNG is accessible at http://swami.wustl.edu/sng

Get free article suggestions today

Mendeley saves you time finding and organizing research

Sign up here
Already have an account ?Sign in

Find this document

Authors

Cite this document

Choose a citation style from the tabs below

Save time finding and organizing research with Mendeley

Sign up for free