This volume details methods and techniques for identification of drug targets, binding sites prediction, high-throughput virtual screening,and prediction of pharmacokinetic properties using computer based methodologies. Chapters guide readers through techniques of the available computational tools, developing prediction models for drug target prediction and de novo design of ligands, structure based drug designing, fragment-based drug designing, molecular docking, and scoring functions for assessing protein-ligand docking protocols. Written in the highly successful?Methods in Molecular Biology?series format, chapters include introductions to their respective topics, lists of the necessary materials, step-by-step, readily reproducible protocols, and tips on troubleshooting and avoiding known pitfalls.
Authoritative and cutting-edge,?Computational Drug Discovery and Design?aims to provide protocols for the use of bioinformatics tools in drug discovery and design.
1. Computer-Aided Drug Design An Overview
Alan Talevi
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2. Prediction of Human Drug Targets and their Interactions Using Machine Learning Methods: Current and Future Perspectives
Abhigyan Nath, Priyanka Kumari, and Radha Chaube
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3. Practices in Molecular Docking and Structure-based Virtual Screening
Ricardo N. dos Santos, Leonardo G. Ferreira, and Adriano D. Andricopulo
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4. Phylogenetic and Conservation Based Approaches to Predict Protein Functional Sites
Heval Atas, Nurcan Tuncbag, and Tunca Do an
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5. De novo design of Ligands using Computational Methods
Venkatesan Suryanarayanan,l&
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