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Computational Drug Discovery and Design

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Cover of 'Computational Drug Discovery and Design'

Table of Contents

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    Book Overview
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    Chapter 1 Computer-Aided Drug Design: An Overview
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    Chapter 2 Prediction of Human Drug Targets and Their Interactions Using Machine Learning Methods: Current and Future Perspectives
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    Chapter 3 Practices in Molecular Docking and Structure-Based Virtual Screening
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    Chapter 4 Phylogenetic and Other Conservation-Based Approaches to Predict Protein Functional Sites
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    Chapter 5 De Novo Design of Ligands Using Computational Methods
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    Chapter 6 Molecular Dynamics Simulation and Prediction of Druggable Binding Sites
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    Chapter 7 Virtual Ligand Screening Using PL-PatchSurfer2, a Molecular Surface-Based Protein–Ligand Docking Method
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    Chapter 8 Fragment-Based Ligand Designing
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    Chapter 9 Molecular Dynamics as a Tool for Virtual Ligand Screening
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    Chapter 10 Building Molecular Interaction Networks from Microarray Data for Drug Target Screening
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    Chapter 11 Absolute Alchemical Free Energy Calculations for Ligand Binding: A Beginner’s Guide
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    Chapter 12 Evaluation of Protein–Ligand Docking by Cyscore
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    Chapter 13 Molecular Dynamics Simulations of Protein–Drug Complexes: A Computational Protocol for Investigating the Interactions of Small-Molecule Therapeutics with Biological Targets and Biosensors
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    Chapter 14 Prediction and Optimization of Pharmacokinetic and Toxicity Properties of the Ligand
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    Chapter 15 Protein–Protein Docking in Drug Design and Discovery
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    Chapter 16 Automated Inference of Chemical Discriminants of Biological Activity
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    Chapter 17 Computational Exploration of Conformational Transitions in Protein Drug Targets
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    Chapter 18 Applications of the NRGsuite and the Molecular Docking Software FlexAID in Computational Drug Discovery and Design
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    Chapter 19 Calculation of Thermodynamic Properties of Bound Water Molecules
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    Chapter 20 Enhanced Molecular Dynamics Methods Applied to Drug Design Projects
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    Chapter 21 AGGRESCAN3D: Toward the Prediction of the Aggregation Propensities of Protein Structures
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    Chapter 22 Computational Analysis of Solvent Inclusion in Docking Studies of Protein–Glycosaminoglycan Systems
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    Chapter 23 Understanding G Protein-Coupled Receptor Allostery via Molecular Dynamics Simulations: Implications for Drug Discovery
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    Chapter 24 Identification of Potential MicroRNA Biomarkers by Meta-analysis
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Title
Computational Drug Discovery and Design
Published by
Humana Press, New York, NY, January 2018
DOI 10.1007/978-1-4939-7756-7
ISBNs
978-1-4939-7755-0, 978-1-4939-7756-7
Editors

Mohini Gore, Umesh B. Jagtap

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The data shown below were collected from the profiles of 29 X users who shared this research output. Click here to find out more about how the information was compiled.
Mendeley readers

Mendeley readers

The data shown below were compiled from readership statistics for 436 Mendeley readers of this research output. Click here to see the associated Mendeley record.

Geographical breakdown

Country Count As %
Unknown 436 100%

Demographic breakdown

Readers by professional status Count As %
Student > Master 1 <1%
Unknown 435 100%
Readers by discipline Count As %
Social Sciences 1 <1%
Unknown 435 100%