Journal
CURRENT PHARMACEUTICAL DESIGN
Volume 22, Issue 5, Pages 572-581Publisher
BENTHAM SCIENCE PUBL LTD
DOI: 10.2174/1381612822666151125000550
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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Funding
- National Research Foundation of Korea (NRF) grant - Korean government (MSIP) [2014R1A2A2A01006324]
- Grantova Agentura Ceske Republiky [P102/11/1068]
- European Regional Development Fund Project FNUSA-ICRC [CZ.1.05/1.1.00/02.0123]
- European Social Fund [CZ.1.07/2.3.00/30.0039]
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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.
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