PAIN(S) relievers for medicinal chemists: how computational methods can assist in hit evaluation

Future Med Chem. 2018 Jul 1;10(13):1533-1535. doi: 10.4155/fmc-2018-0116. Epub 2018 Jun 29.
No abstract available

Keywords: PAINS; aggregators; frequent hitters; in silico prediction; in vitro screening; machine learning; molecular similarity; promiscuous compounds; rule-based approaches; statistical methods.

Publication types

  • Editorial
  • Research Support, Non-U.S. Gov't

MeSH terms

  • Drug Discovery / methods
  • Drug Evaluation, Preclinical / methods
  • High-Throughput Screening Assays* / methods
  • Humans
  • Machine Learning*
  • Models, Statistical
  • Small Molecule Libraries / chemistry
  • Small Molecule Libraries / pharmacology*

Substances

  • Small Molecule Libraries