Characterization of small molecule binding. I. Accurate identification of strong inhibitors in virtual screening

J Chem Inf Model. 2013 Jan 28;53(1):114-22. doi: 10.1021/ci300508m. Epub 2013 Jan 9.

Abstract

Accurately ranking docking poses remains a great challenge in computer-aided drug design. In this study, we present an integrated approach called MIEC-SVM that combines structure modeling and statistical learning to characterize protein-ligand binding based on the complex structure generated from docking. Using the HIV-1 protease as a model system, we showed that MIEC-SVM can successfully rank the docking poses and consistently outperformed the state-of-art scoring functions when the true positives only account for 1% or 0.5% of all the compounds under consideration. More excitingly, we found that MIEC-SVM can achieve a significant enrichment in virtual screening even when trained on a set of known inhibitors as small as 50, especially when enhanced by a model average approach. Given these features of MIEC-SVM, we believe it provides a powerful tool for searching for and designing new drugs.

Publication types

  • Research Support, N.I.H., Extramural

MeSH terms

  • Drug Evaluation, Preclinical
  • HIV Protease / chemistry
  • HIV Protease / metabolism*
  • HIV Protease Inhibitors / chemistry
  • HIV Protease Inhibitors / metabolism*
  • HIV Protease Inhibitors / pharmacology*
  • HIV-1 / enzymology
  • Hydrophobic and Hydrophilic Interactions
  • Ligands
  • Molecular Docking Simulation
  • Protein Conformation
  • Small Molecule Libraries / chemistry
  • Small Molecule Libraries / metabolism*
  • Small Molecule Libraries / pharmacology*
  • Solvents / chemistry
  • Support Vector Machine
  • Thermodynamics
  • User-Computer Interface*

Substances

  • HIV Protease Inhibitors
  • Ligands
  • Small Molecule Libraries
  • Solvents
  • HIV Protease