Structure-based development of target-specific compound libraries

Drug Discov Today. 2006 Mar;11(5-6):261-6. doi: 10.1016/S1359-6446(05)03717-7.


The success or failure of a small-molecule drug discovery project ultimately lies in the choice of the scaffolds to be screened -- chosen from among the many millions of available compounds. Therefore, the methods used to design compound screening libraries are key for the development of new drugs that target a wide range of diseases. Currently, there is a trend towards the construction of receptor-structure-based focused libraries. Recent advances in high-throughput computational docking, NMR and crystallography have facilitated the development of these libraries. A structure-based target-specific library can save time and money by reducing the number of compounds to be experimentally tested, also improving the drug discovery success rate by identifying more-potent and specific binders.

Publication types

  • Review

MeSH terms

  • Binding Sites
  • Computational Biology
  • Crystallography, X-Ray
  • Databases, Protein*
  • Drug Design*
  • Ligands*
  • Magnetic Resonance Spectroscopy
  • Models, Molecular*
  • Proteins / chemistry*
  • Receptors, Cell Surface / chemistry
  • Structure-Activity Relationship


  • Ligands
  • Proteins
  • Receptors, Cell Surface