, Volume 9, Issue 5, pp 51–60 | Cite as

Molecular modeling: A powerful tool for drug design and molecular docking

  • Rama Rao Nadendla
General Article


Molecular modeling has become a valuable and essential tool to medicinal chemists in the drug design process. Molecular modeling describes the generation, manipulation or representation of three-dimensional structures of molecules and associated physico-chemical properties. It involves a range of computerized techniques based on theoretical chemistry methods and experimental data to predict molecular and biological properties. Depending on the context and the rigor, the subject is often referred to as ‘molecular graphics’, ‘molecular visualizations’, ‘computational chemistry’, or ‘computational quantum chemistry’. The molecular modeling techniques are derived from the concepts of molecular orbitals of Hückel, Mullikan and ‘classical mechanical programs’ of Westheimer, Wiberg and Boyd.


Molecular modeling molecular docking drug design computational chemistry molecular visulatization 


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Suggested reading

  1. [1]
    T Perun and C L Propst,Computer Aided Drug Design, Marcel Dekker, Inc., New-York, pp. 2–4, 1989.Google Scholar
  2. [2]
    N Claude Cohen,Guide Book on Molecular Modelling in Drug Design, Academic Press, p.56, 1995.Google Scholar
  3. [3]
    D B Boyd and K B Lipkowitz,J. Chem. Educ., Vol. 29, No. 4, p. 269, 1982.CrossRefGoogle Scholar
  4. [4]
    G R Marshall and C B Maylor,Comprehensive Medicinal Chemistry, Pergamon, New York, p. 431, 1990.Google Scholar
  5. [5]
    R Venkataraghavan and others,J. Med. Chem., Vol. 29, p. 2149, 1982.Google Scholar
  6. [6] 01. html.Google Scholar
  7. [7]
    K S Aithal, U V Singh, K Satyanarayan and N Udupa,Indian Drugs, Vol. 60, No. 2, p. 68, 1998.Google Scholar

Copyright information

© Indian Academy of Sciences 2004

Authors and Affiliations

  1. 1.Siddhartha College of Pharmaceutical SciencesVijayawadaIndia

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