Molecular Diversity

, Volume 16, Issue 1, pp 59–72

Combining 2D and 3D in silico methods for rapid selection of potential PDE5 inhibitors from multimillion compounds’ repositories: biological evaluation

  • Tünde Tömöri
  • István Hajdú
  • László Barna
  • Zsolt Lőrincz
  • Sándor Cseh
  • György Dormán
Full-Length Paper


Rapid in silico selection of target focused libraries from commercial repositories is an attractive and cost-effective approach when starting new drug discovery projects. If structures of active compounds are available rapid 2D similarity search can be performed on multimillion compounds’ databases. This in silico approach can be combined with physico-chemical parameter filtering based on the property space of the active compounds and 3D virtual screening if the structure of the target protein is available. A multi-step virtual screening procedure was developed and applied to select potential phosphodiesterase 5 (PDE5) inhibitors in real time. The combined 2D/3D in silico method resulted in the identification of 14 novel PDE5 inhibitors with <1 μMIC50 values and the hit rate in the second in silico selection and in vitro screening round exceeded the 20%.


2D similarity selection Virtual screening Phosphodiesterase 5 inhibitor 3D docking In vitro screening 


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Supplementary material

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Copyright information

© Springer Science+Business Media B.V. 2011

Authors and Affiliations

  • Tünde Tömöri
    • 1
  • István Hajdú
    • 1
  • László Barna
    • 2
  • Zsolt Lőrincz
    • 1
  • Sándor Cseh
    • 1
  • György Dormán
    • 1
  1. 1.TargetExDunakesziHungary
  2. 2.Institute of Experimental MedicineBudapestHungary

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