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BAIG, M. AHMAD, K. ROY, S. ASHRAF, J. ADIL, M. SIDDIQUI, M. KHAN, S. KAMAL, M. PROVAZNÍK, I. CHOI, I.
Original Title
Computer Aided Drug Design: Success and Limitations
Type
journal article in Web of Science
Language
English
Original 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 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 tools 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
Authors
BAIG, M.; AHMAD, K.; ROY, S.; ASHRAF, J.; ADIL, M.; SIDDIQUI, M.; KHAN, S.; KAMAL, M.; PROVAZNÍK, I.; CHOI, I.
Released
1. 1. 2016
Publisher
Bentham Science Publishers
ISBN
1381-6128
Periodical
CURRENT PHARMACEUTICAL DESIGN
Year of study
22
Number
5
State
United Arab Emirates
Pages from
572
Pages to
581
Pages count
10
URL
http://benthamscience.com/journals/current-pharmaceutical-design/article/137228/
BibTex
@article{BUT121532, author="Mohd Hassan {Baig} and Khurshid {Ahmad} and Sudeep {Roy} and Jalaluddin Mohammad {Ashraf} and Mohd {Adil} and Mohammad Haris {Siddiqui} and Saif {Khan} and Mohammad Amjad {Kamal} and Valentine {Provazník} and Inho {Choi}", title="Computer Aided Drug Design: Success and Limitations", journal="CURRENT PHARMACEUTICAL DESIGN", year="2016", volume="22", number="5", pages="572--581", doi="10.2174/1381612822666151125000550", issn="1381-6128", url="http://benthamscience.com/journals/current-pharmaceutical-design/article/137228/" }