Combining protein modeling and 6D-QSAR. Simulating the binding of structurally diverse ligands to the estrogen receptor

J Med Chem. 2005 Jun 2;48(11):3700-3. doi: 10.1021/jm050185q.

Abstract

We present a concept for the in silico simulation of adverse effects triggered by drugs and chemicals. The underlying philosophy combines flexible docking (software Yeti) for the identification of the binding mode(s) and 6D-QSAR (software Quasar) for their quantification. The results obtained for 106 diverse molecules binding to the estrogen receptor (q2 = 0.903; p2 = 0.885) suggest that our approach is suitable for the identification of an endocrine-disrupting potential associated with drugs and chemicals.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Binding Sites
  • Hydrogen Bonding
  • Ligands
  • Models, Molecular
  • Pharmaceutical Preparations / chemistry*
  • Quantitative Structure-Activity Relationship*
  • Receptors, Estrogen / agonists*
  • Receptors, Estrogen / chemistry*
  • Xenobiotics / chemistry*

Substances

  • Ligands
  • Pharmaceutical Preparations
  • Receptors, Estrogen
  • Xenobiotics