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Current Trends in Docking Methodologies

Current Trends in Docking Methodologies

Shubhandra Tripathi, Akhil Kumar, Amandeep Kaur Kahlon, Ashok Sharma
Copyright: © 2016 |Pages: 19
ISBN13: 9781522501152|ISBN10: 1522501150|EISBN13: 9781522501169
DOI: 10.4018/978-1-5225-0115-2.ch013
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MLA

Tripathi, Shubhandra, et al. "Current Trends in Docking Methodologies." Methods and Algorithms for Molecular Docking-Based Drug Design and Discovery, edited by Siavoush Dastmalchi, et al., IGI Global, 2016, pp. 320-338. https://doi.org/10.4018/978-1-5225-0115-2.ch013

APA

Tripathi, S., Kumar, A., Kahlon, A. K., & Sharma, A. (2016). Current Trends in Docking Methodologies. In S. Dastmalchi, M. Hamzeh-Mivehroud, & B. Sokouti (Eds.), Methods and Algorithms for Molecular Docking-Based Drug Design and Discovery (pp. 320-338). IGI Global. https://doi.org/10.4018/978-1-5225-0115-2.ch013

Chicago

Tripathi, Shubhandra, et al. "Current Trends in Docking Methodologies." In Methods and Algorithms for Molecular Docking-Based Drug Design and Discovery, edited by Siavoush Dastmalchi, Maryam Hamzeh-Mivehroud, and Babak Sokouti, 320-338. Hershey, PA: IGI Global, 2016. https://doi.org/10.4018/978-1-5225-0115-2.ch013

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Abstract

Molecular docking was earlier considered to predict the binding affinity of the receptor and ligand molecules. With the progress in computational power and developing approaches, new horizons are now opening for accurate prediction of molecular binding affinity. In the current book chapter, recent strategies for Computer-Aided Drug Designing (CADD) including virtual screening and molecular docking, encompassing molecular dynamics simulations, and binding free energy calculation methods are discussed. Brief overview of different binding free energy methods MMPBSA, MMGBSA, LIE and TI have also been given along with the recent Relaxed Complex Scheme protocol.

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