Blind docking of drug-sized compounds to proteins with up to a thousand residues

Csaba Hetényi, David Van Der Spoel

Research output: Contribution to journalArticle

193 Citations (Scopus)

Abstract

Blind docking was introduced for the detection of possible binding sites and modes of peptide ligands by scanning the entire surface of protein targets. In the present study, the method is tested on a group of drug-sized compounds and proteins with up to a thousand amino acid residues. Both proteins from complex structures and ligand-free proteins were used as targets. Robustness, limitations and future perspectives of the method are discussed. It is concluded that blind docking can be used for unbiased mapping of the binding patterns of drug candidates.

Original languageEnglish
Pages (from-to)1447-1450
Number of pages4
JournalFEBS letters
Volume580
Issue number5
DOIs
Publication statusPublished - Feb 20 2006

Keywords

  • Active site
  • AutoDock
  • Binding pocket
  • Molecular interaction
  • Pharmacophore
  • Rational design

ASJC Scopus subject areas

  • Biophysics
  • Structural Biology
  • Biochemistry
  • Molecular Biology
  • Genetics
  • Cell Biology

Fingerprint Dive into the research topics of 'Blind docking of drug-sized compounds to proteins with up to a thousand residues'. Together they form a unique fingerprint.

  • Cite this