Lead discovery using molecular docking

Curr Opin Chem Biol. 2002 Aug;6(4):439-46. doi: 10.1016/s1367-5931(02)00339-3.


As the structures of more and more proteins and nucleic acids become available, molecular docking is increasingly considered for lead discovery. Recent studies consider the hit-rate enhancement of docking screens and the accuracy of docking structure predictions. As more structures are determined experimentally, docking against homology-modeled targets also becomes possible for more proteins. With more docking studies being undertaken, the 'drug-likeness' and specificity of docking hits is also being examined.

Publication types

  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, P.H.S.
  • Review

MeSH terms

  • Animals
  • Computer Simulation*
  • Drug Delivery Systems
  • Drug Design*
  • Humans
  • Models, Molecular
  • Protein Binding