Modelling and Simulation: A Computational Perspective in Anticancer Drug Discovery

ISSN: 1875-5992 (Online)
ISSN: 1871-5206 (Print)

Volume 16, 12 Issues, 2016

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Anti-Cancer Agents in Medicinal Chemistry

Formerly: Current Medicinal Chemistry - Anti-Cancer Agents

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  • 27th of 59 in Chemistry, Medicinal

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Michelle Prudhomme
Universite Blaise Pascal - C.N.R.S
Aubiere Cedex

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Modelling and Simulation: A Computational Perspective in Anticancer Drug Discovery

Anti-Cancer Agents in Medicinal Chemistry, 4(5): 401-403.

Author(s): Federico Gago.

Affiliation: Departamento de Farmacologia, Facultad de Medicina, Universidad de Alcala, E-28871 Alcala de Henares, Madrid, Spain.


The availability of high-quality molecular graphics tools in the public domain is changing the way macromolecular structure is perceived by researchers, educators and students alike. Computational methods have become increasingly important in a number of areas such as comparative or homology modelling, functional site location, characterization of ligand-binding sites in proteins, docking of small molecules into protein binding sites, protein-protein docking, and molecular dynamics simulations. The results obtained yield information that sometimes is beyond current experimental possibilities and can be used to guide and improve a vast array of experiments. On the basis of our improved level of understanding of molecular recognition and the widespread availability of target structures, it is reasonable to assume that computational methods will continue aiding not only in the design and interpretation of hypothesis-driven experiments in the field of cancer research but also in the rapid generation of new hypotheses.


modelling, anticancer drug discovery, homology modelling, ligand-binding sites.

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Article Details

Volume: 4
Issue Number: 5
First Page: 401
Last Page: 403
Page Count: 3
DOI: 10.2174/1568011043352786
Price: $58

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