Receptor-based virtual screening evaluation for the identification of estrogen receptor β ligands

Abstract

In this paper, a receptor-based virtual screening study for the identification of estrogen receptor β (ERβ) ligands was developed. Starting from a commercial database of 400 000 molecules, only six compounds resulted to be potential active ligands of ERβ. Interestingly, all the six molecules possess scaffolds that had already been reported in known ERβ ligands. Therefore, the results obtained herein confirm the reliability of our virtual screening procedure, thus encouraging the application of this protocol to larger commercial databases in order to identify new ERβ ligands.

• Docking
• estrogen receptors
• virtual screening

Acknowledgements

Many thanks are due to Prof. Maurizio Botta for using the GLIDE program in his computational laboratory (University of Siena, Italy).

Declaration of interest

The authors report no declarations of interest.

Supplementary material available online

Supplementary Tables 1–3

Supplementary Figures 1 and 2