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Current Pharmaceutical Design


ISSN (Print): 1381-6128
ISSN (Online): 1873-4286

Computer Aided Drug Design: Success and Limitations

Author(s): Mohammad Hassan Baig, Khurshid Ahmad, Sudeep Roy, Jalaluddin Mohammad Ashraf, Mohd Adil, Mohammad Haris Siddiqui, Saif Khan, Mohammad Amjad Kamal, Ivo Provazník and Inho Choi

Volume 22, Issue 5, 2016

Page: [572 - 581] Pages: 10

DOI: 10.2174/1381612822666151125000550

Price: $65


Over the last few decades, computer-aided drug design has emerged as a powerful technique playing a crucial role in the development of new drug molecules. Structure-based drug design and ligand-based drug design are two methods commonly used in computer-aided drug design. In this article, we discuss the theory behind both methods, as well as their successful applications and limitations. To accomplish this, we reviewed structure based and ligand based virtual screening processes. Molecular dynamics simulation, which has become one of the most influential tool for prediction of the conformation of small molecules and changes in their conformation within the biological target, has also been taken into account. Finally, we discuss the principles and concepts of molecular docking, pharmacophores and other methods used in computer-aided drug design.

Keywords: Computer-aided drug design, structure-based drug design, ligand-based drug design, virtual screening, pharmacophore, QSAR, molecular docking, molecular dynamics.

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