Definition of drug-likeness for compound affinity

J Chem Inf Model. 2011 May 23;51(5):1012-6. doi: 10.1021/ci200035q. Epub 2011 Apr 27.

Abstract

We proposed a new definition of drug-likeness based on protein-compound docking simulation. Active and decoy compounds of 40 target proteins were investigated. These compounds were docked to protein sets consisting of 53-160 proteins. The protein sets did not include the target proteins. The average value and deviation of docking scores against the multiple proteins were calculated for each compound. Our study revealed that the docking scores of active compounds are more widely distributed than those of decoy compounds. Thus, the deviation of docking scores with multiple proteins should be a measure of drug-likeness for compound affinity.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Algorithms*
  • Binding Sites
  • Databases, Chemical
  • Databases, Protein
  • Ligands
  • Molecular Docking Simulation*
  • Protein Binding
  • Proteins / chemistry*
  • Research Design

Substances

  • Ligands
  • Proteins