Computer Aided Drug Design: Success and Limitations

Title:Computer Aided Drug Design: Success and Limitations

Volume: 22 Issue: 5

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

Affiliation:

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

Abstract: 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.

Cite this article as:

Baig Hassan Mohammad, Ahmad Khurshid, Roy Sudeep, Ashraf Mohammad Jalaluddin, Adil Mohd, Siddiqui Haris Mohammad, Khan Saif, Kamal Amjad Mohammad, Provazník Ivo and Choi Inho, Computer Aided Drug Design: Success and Limitations, Current Pharmaceutical Design 2016; 22 (5) . https://dx.doi.org/10.2174/1381612822666151125000550