Automated docking screens: a feasibility study

J Med Chem. 2009 Sep 24;52(18):5712-20. doi: 10.1021/jm9006966.

Abstract

Molecular docking is the most practical approach to leverage protein structure for ligand discovery, but the technique retains important liabilities that make it challenging to deploy on a large scale. We have therefore created an expert system, DOCK Blaster, to investigate the feasibility of full automation. The method requires a PDB code, sometimes with a ligand structure, and from that alone can launch a full screen of large libraries. A critical feature is self-assessment, which estimates the anticipated reliability of the automated screening results using pose fidelity and enrichment. Against common benchmarks, DOCK Blaster recapitulates the crystal ligand pose within 2 A rmsd 50-60% of the time; inferior to an expert, but respectrable. Half the time the ligand also ranked among the top 5% of 100 physically matched decoys chosen on the fly. Further tests were undertaken culminating in a study of 7755 eligible PDB structures. In 1398 cases, the redocked ligand ranked in the top 5% of 100 property-matched decoys while also posing within 2 A rmsd, suggesting that unsupervised prospective docking is viable. DOCK Blaster is available at http://blaster.docking.org .

Publication types

  • Research Support, N.I.H., Extramural
  • Research Support, Non-U.S. Gov't

MeSH terms

  • Automation
  • Benchmarking
  • Crystallography, X-Ray
  • Databases, Protein
  • Drug Evaluation, Preclinical / methods*
  • Feasibility Studies
  • Ligands
  • Models, Molecular*
  • Protein Conformation
  • Proteins / chemistry
  • Proteins / metabolism
  • Reproducibility of Results

Substances

  • Ligands
  • Proteins