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Current Trends in Docking Methodologies
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Author(s): Shubhandra Tripathi (CSIR-Central Institute of Medicinal and Aromatic Plants, India), Akhil Kumar (CSIR-Central Institute of Medicinal and Aromatic Plants, India), Amandeep Kaur Kahlon (International Centre for Genetic Engineering and Biotechnology, India)and Ashok Sharma (CSIR-Central Institute of Medicinal and Aromatic Plants, India)
Copyright: 2017
Pages: 19
Source title:
Oncology: Breakthroughs in Research and Practice
Source Author(s)/Editor(s): Information Resources Management Association (USA)
DOI: 10.4018/978-1-5225-0549-5.ch032
Purchase
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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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