A molecular informatics view on best practice in multi-parameter compound optimization

Drug Discov Today. 2011 Jul;16(13-14):555-68. doi: 10.1016/j.drudis.2011.05.005. Epub 2011 May 13.


The difference between biologically active molecules and drugs is that the latter balance an array of related and unrelated properties required for administration to patients. Inevitability, during optimization, some of these multiple factors will conflict. Although informatics has a crucial role in addressing the challenges of modern compound optimization, it is arguably still undervalued and underutilized. We present here some of the basic requirements of multi-parameter drug design, the crucial role of informatics and examples of favorable practice. The most crucial of these best practices are the need for informaticians to align their technologies and insights directly to discovery projects and for all scientists in drug discovery to become more proficient in the use of in silico methods.

Publication types

  • Review

MeSH terms

  • Computational Biology / methods*
  • Computer Simulation*
  • Drug Design*
  • Drug Discovery / methods
  • Humans
  • Models, Molecular