Detail publikace

Computer Aided Drug Design: Success and Limitations

Originální název

Computer Aided Drug Design: Success and Limitations

Anglický název

Computer Aided Drug Design: Success and Limitations

Jazyk

en

Originální abstrakt

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.

Anglický abstrakt

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.

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"
}