Statistical analysis of EGFR structures' performance in virtual screening

Yan Li, Xiang Li, Zigang Dong

Research output: Contribution to journalArticlepeer-review

3 Scopus citations


In this work the ability of EGFR structures to distinguish true inhibitors from decoys in docking and MM-PBSA is assessed by statistical procedures. The docking performance depends critically on the receptor conformation and bound state. The enrichment of known inhibitors is well correlated with the difference between EGFR structures rather than the bound-ligand property. The optimal structures for virtual screening can be selected based purely on the complex information. And the mixed combination of distinct EGFR conformations is recommended for ensemble docking. In MM-PBSA, a variety of EGFR structures have identically good performance in the scoring and ranking of known inhibitors, indicating that the choice of the receptor structure has little effect on the screening.

Original languageEnglish (US)
Pages (from-to)1045-1055
Number of pages11
JournalJournal of Computer-Aided Molecular Design
Issue number11
StatePublished - Nov 1 2015


  • EGFR conformation
  • Enrichment
  • Molecular docking
  • Receptor flexibility

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