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Rational Drug Design: One Target, Many Paths to It

Rational Drug Design: One Target, Many Paths to It

Khaled H. Barakat, Michael Houghton, D. Lorne Tyrrel, Jack A. Tuszynski
Copyright: © 2014 |Volume: 4 |Issue: 1 |Pages: 27
ISSN: 1947-3133|EISSN: 1947-3141|EISBN13: 9781466653290|DOI: 10.4018/ijcmam.2014010104
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MLA

Barakat, Khaled H., et al. "Rational Drug Design: One Target, Many Paths to It." IJCMAM vol.4, no.1 2014: pp.59-85. http://doi.org/10.4018/ijcmam.2014010104

APA

Barakat, K. H., Houghton, M., Tyrrel, D. L., & Tuszynski, J. A. (2014). Rational Drug Design: One Target, Many Paths to It. International Journal of Computational Models and Algorithms in Medicine (IJCMAM), 4(1), 59-85. http://doi.org/10.4018/ijcmam.2014010104

Chicago

Barakat, Khaled H., et al. "Rational Drug Design: One Target, Many Paths to It," International Journal of Computational Models and Algorithms in Medicine (IJCMAM) 4, no.1: 59-85. http://doi.org/10.4018/ijcmam.2014010104

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Abstract

For the past three decades rationale drug design (RDD) has been developing as an innovative, rapid and successful way to discover new drug candidates. Many strategies have been followed and several targets with diverse structures and different biological roles have been investigated. Despite the variety of computational tools available, one can broadly divide them into two major classes that can be adopted either separately or in combination. The first class involves structure-based drug design, when the target's 3-dimensional structure is available or it can be computationally generated using homology modeling. On the other hand, when only a set of active molecules is available, and the structure of the target is unknown, ligand-based drug design tools are usually used. This review describes some recent advances in rational drug design, summarizes a number of their practical applications, and discusses both the advantages and shortcomings of the various techniques used.

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