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Recent Advancements in Docking Methodologies

Recent Advancements in Docking Methodologies

Vijay Kumar Srivastav, Vineet Singh, Meena Tiwari
Copyright: © 2017 |Pages: 28
ISBN13: 9781522505495|ISBN10: 1522505490|EISBN13: 9781522506386
DOI: 10.4018/978-1-5225-0549-5.ch033
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MLA

Srivastav, Vijay Kumar, et al. "Recent Advancements in Docking Methodologies." Oncology: Breakthroughs in Research and Practice, edited by Information Resources Management Association, IGI Global, 2017, pp. 848-875. https://doi.org/10.4018/978-1-5225-0549-5.ch033

APA

Srivastav, V. K., Singh, V., & Tiwari, M. (2017). Recent Advancements in Docking Methodologies. In I. Management Association (Ed.), Oncology: Breakthroughs in Research and Practice (pp. 848-875). IGI Global. https://doi.org/10.4018/978-1-5225-0549-5.ch033

Chicago

Srivastav, Vijay Kumar, Vineet Singh, and Meena Tiwari. "Recent Advancements in Docking Methodologies." In Oncology: Breakthroughs in Research and Practice, edited by Information Resources Management Association, 848-875. Hershey, PA: IGI Global, 2017. https://doi.org/10.4018/978-1-5225-0549-5.ch033

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Abstract

Nowadays molecular docking has become an important methodology in CADD (Computer-Aided Drug Design)-assisted drug discovery process. It is an important computational tool widely used to predict binding mode, binding affinity and binding free energy of a protein-ligand complex. The important factors responsible for accurate results in docking studies are correct binding site prediction, use of suitable small-molecule databases, consistent docking pose, high dock score with good MD (Molecular Dynamics), clarity whether the compound is an inhibitor or agonist, etc. However, still there are several limitations which make it difficult to obtain accurate results from docking studies. In this chapter, the main focus is on recent advancements in various aspects of molecular docking such as ligand sampling, protein flexibility, scoring functions, fragment docking, post-processing, docking into homology models and protein-protein docking.

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