Lead conformer prediction based on a library of flexible molecules

A. Kalászi, Ö Farkas

Research output: Contribution to journalArticle

4 Citations (Scopus)


Flexible molecules are not widely welcome as lead compounds, due to the unlikelihood of their specific activity. However, they may show some activity more easily. A library of flexible molecules can provide a wide range of different activities. We use the different activity and conformational behavior of the individual molecules to choose the lead conformers which are responsible for the binding or biological activity. The lead conformers then may help us to find less flexible lead structures and then drug molecules. Important to note, that lead conformers can also be obtained in situations when no a priori spatial information but quantitative binding or biological activity data are available. Our present method automatically evaluates the conformational distribution for each member of a selected library of flexible molecules. The probability of the 'active' conformers, the lead conformers, is assumed to correlate with the collected experimental binding affinity or biological activity.

Original languageEnglish
Pages (from-to)645-649
Number of pages5
JournalJournal of Molecular Structure: THEOCHEM
Publication statusPublished - Dec 29 2003


  • Conformational search
  • Correlation
  • Flexible molecules
  • Peptide library
  • QSAR

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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