| Description |
1 online resource : color illustrations |
| Contents |
Front Cover; Contents; Preface; Editor; Contributors; Section I -- Theory, Methods, and Applications; Chapter 1 -- The Physical Basis of Ligand Binding; Chapter 2 -- Force-Field Representation of Biomolecular Systems; Chapter 3 -- Library Design, Chemical Space, and Drug Likeness; Chapter 4 -- Ligand-Based Drug Discovery and Design; Chapter 5 -- Pharmacophore Modeling and Pharmacophore-Based Virtual Screening; Chapter 6 -- Protein-Ligand Docking: From Basic Principles to Advanced Applications; Chapter 7 -- Protein-Ligand Docking: Virtual Screening and Applications to Drug Discovery |
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Chapter 8 -- Protein Structure Modeling in Drug DesignChapter 9 -- Implicit Solvation Methods in the Study of Ligand-Protein Interactions; Section II -- Advanced Techniques; Chapter 10 -- Toward Complete Cellular Pocketomes and Predictive Polypharmacology; Chapter 11 -- MM-GB/SA Rescoring of Docking Poses: Tricks of the Trade; Chapter 12 -- Free Energy Calculations of Ligand-Protein Binding; Chapter 13 -- Molecular Mechanics/Coarse-Grained Simulations as a Structural Prediction Tool for GPCRs/Ligand Complexes; Chapter 14 -- Fragment-Based Methods in Drug Design; Section III -- Challenges |
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Chapter 15 -- Role of Water Molecules and Hydration Properties in Modeling Ligand-Protein Interaction and Drug DesignChapter 16 -- How Protein Flexibility Can Influence Docking/Scoring Simulations; Chapter 17 -- In Silico Approaches Assisting the Rational Design of Low Molecular Weight Protein-Protein Interaction Modulators; Chapter 18 -- Incorporating Binding Kinetics in Drug Design; Color Insert; Back Cover |
| Summary |
In Silico Drug Discovery and Design: Theory, Methods, Challenges, and Applications provides a comprehensive, unified, and in-depth overview of the current methodological strategies in computer-aided drug discovery and design. Its main aims are to introduce the theoretical framework and algorithms, discuss the range of validity, strengths and limitations of each methodology, and present applications to real world problems in the drug discovery arena. Special emphasis has been given to the emerging and most pressing methodological challenges in in silico drug discovery and design. The book assume |
| Bibliography |
Includes bibliographical references |
| Notes |
Online resource; title from PDF title page (EBSCO, viewed August 3, 2015) |
| Subject |
Drugs -- Design -- Methods
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Pharmaceutical chemistry.
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Molecules -- Models.
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Chemistry, Pharmaceutical
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MEDICAL -- Pharmacology.
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Drugs -- Design
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Molecules -- Models
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Pharmaceutical chemistry
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| Genre/Form |
Methods (Music)
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| Form |
Electronic book
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| Author |
Cavasotto, Claudio N., editor.
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| ISBN |
9781482217858 |
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1482217856 |
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