Publication detail

Computer Aided Drug Design: Success and Limitations

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

English Title

Computer Aided Drug Design: Success and Limitations

Type

journal article in Web of Science

Language

en

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.

English 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

Released

01.01.2016

Publisher

Bentham Science Publishers

Pages from

572

Pages to

581

Pages count

10

URL

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 Ivo {Provazník} and Inho {Choi}",
  title="Computer Aided Drug Design: Success and Limitations",
  annote="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.",
  address="Bentham Science Publishers",
  chapter="121532",
  doi="10.2174/1381612822666151125000550",
  howpublished="print",
  institution="Bentham Science Publishers",
  number="5",
  volume="22",
  year="2016",
  month="january",
  pages="572--581",
  publisher="Bentham Science Publishers",
  type="journal article in Web of Science"
}