Ligand-protein docking and rational drug design

Curr Opin Struct Biol. 1995 Apr;5(2):224-8. doi: 10.1016/0959-440x(95)80080-8.


Over the past year there have been some interesting and significant advances in computer-based ligand-protein docking techniques and related rational drug-design tools, including flexible ligand docking and better estimation of binding free energies and solvation energies. As a result, the successful use of computational tools to help generate interesting new guide (lead) compounds for targeted receptors is becoming more commonplace.

Publication types

  • Review

MeSH terms

  • Algorithms
  • Computer Simulation*
  • Crystallography, X-Ray
  • Drug Design*
  • Ligands
  • Molecular Conformation
  • Protein Binding
  • Proteins / chemistry
  • Proteins / metabolism*
  • Receptors, Drug / chemistry
  • Receptors, Drug / metabolism*
  • Software
  • Thermodynamics


  • Ligands
  • Proteins
  • Receptors, Drug