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Molecular Docking Challenges and Limitations

Molecular Docking Challenges and Limitations

Jahan B. Ghasemi, Azizeh Abdolmaleki, Fereshteh Shiri
Copyright: © 2017 |Pages: 25
ISBN13: 9781522517627|ISBN10: 1522517626|EISBN13: 9781522517634
DOI: 10.4018/978-1-5225-1762-7.ch030
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MLA

Ghasemi, Jahan B., et al. "Molecular Docking Challenges and Limitations." Pharmaceutical Sciences: Breakthroughs in Research and Practice, edited by Information Resources Management Association, IGI Global, 2017, pp. 770-794. https://doi.org/10.4018/978-1-5225-1762-7.ch030

APA

Ghasemi, J. B., Abdolmaleki, A., & Shiri, F. (2017). Molecular Docking Challenges and Limitations. In I. Management Association (Ed.), Pharmaceutical Sciences: Breakthroughs in Research and Practice (pp. 770-794). IGI Global. https://doi.org/10.4018/978-1-5225-1762-7.ch030

Chicago

Ghasemi, Jahan B., Azizeh Abdolmaleki, and Fereshteh Shiri. "Molecular Docking Challenges and Limitations." In Pharmaceutical Sciences: Breakthroughs in Research and Practice, edited by Information Resources Management Association, 770-794. Hershey, PA: IGI Global, 2017. https://doi.org/10.4018/978-1-5225-1762-7.ch030

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Abstract

Today, the development of new drugs is a challenging task of science. Researchers already applied molecular docking in the drug design field to simulate ligand- receptor interactions. Docking is a term used for computational schemes that attempt to find the “best” matching between two molecules in a complex formed from constituent molecules. It has a wide range of uses and applications in drug discovery. However, some defects still exist; the accuracy and speed of docking calculation is a challenge to explore and these methods can be enhanced as a solution to docking problem. The molecular docking problem can be defined as follows: Given the atomic coordinates of two molecules, predict their “correct” bound association. The chapter discusses common challenges critical aspects of docking method such as ligand- and receptor- conformation, flexibility and cavity detection, etc. It emphasis to the challenges and inadequacies with the theories behind as well as the examples.

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