Quick guideline for computational drug design (Revised Edition) /

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Detalles Bibliográficos
Clasificación:Libro Electrónico
Autor principal: Sehgal, Sheikh Arslan
Otros Autores: Tahir, Rana Adnan, Waqas, Muhammad
Formato: Electrónico eBook
Idioma:Inglés
Publicado: Singapore : Bentham Science Publishers, 2021.
Edición:Revised edition.
Temas:
Drugs > Design.
Drug Design.
Computer-Aided Design.
Acceso en línea:Texto completo
Tabla de Contenidos:
  • Cover
  • Title
  • Copyright
  • End User License Agreement
  • Contents
  • Foreword
  • Preface
  • CONSENT FOR PUBLICATION
  • CONFLICT OF INTEREST
  • ACKNOWLEDGEMENTS
  • Dedication
  • Introduction to Structural Bioinformatics
  • MOTIVATION
  • BIOINFORMATICS
  • Bioinformatics Approaches
  • Static
  • Dynamic
  • Structural Bioinformatics
  • Software and Tools
  • Open-source Bioinformatics Software
  • Web Services in Bioinformatics
  • Virtual Screening
  • Homology Modeling
  • Steps of Homology Modeling
  • Accuracy
  • Importance of Homology modeling
  • Homology Modeling Tools
  • UniProt KB
  • Structure Prediction Tools
  • Model Validation Tools
  • Sequence Analysis Tools
  • Model Visualization Tools
  • Virtual Screening and Docking
  • Recent Advancements in Computational Drug Design
  • REFERENCES
  • Protein Primary Sequence Analysis
  • MOTIVATION
  • PROTPARAM EXPASY
  • Introduction
  • Brief Instructions
  • Requirements
  • Input
  • Sequence Submission
  • RESULTS INTERPRETATION
  • CONCLUSION
  • LIMITATIONS OF PRIMARY SEQUENCE ANALYSES
  • ProtParam Expassy
  • REFERENCE
  • Secondary Structure Analyses
  • MOTIVATION
  • SECONDARY STRUCTURE OF PROTEINS
  • PROFUNC
  • Brief Instructions
  • Requirements
  • Input
  • Sequence Submission
  • Accessing of Data
  • LIMITATIONS OF SECONDARY STRUCTURE ANALYSES TOOLS
  • ProFunc
  • REFERENCES
  • 3D Structure Prediction
  • MOTIVATION
  • STRUCTURE PREDICTION TOOLS
  • PHYRE2
  • Introduction
  • Brief Instructions
  • Requirements
  • Input
  • Sequence Submission
  • RESULTS INTERPRETATION (RESULTS SCREEN)
  • Secondary Structure and Disorder Prediction
  • Domain Analysis
  • Detailed Template Information
  • Alignment View
  • CONCLUSION
  • I-TASSER
  • Introduction
  • Brief Instructions
  • Requirements
  • Input
  • Sequence Submission
  • Accessing Data
  • RESULTS INTERPRETATION (OUTPUT)
  • Structure Prediction.
  • Top 10 Threading Templates Used by I-TASSER
  • Top 5 Final Model Predicted by I-TASSER
  • Structurally Closely Related Protein
  • Ligand Binding Site
  • CONCLUSION
  • RaptorX
  • Introduction
  • Brief Instructions
  • Requirements
  • Input
  • Sequence Submission
  • Accessing Data
  • RESULTS INTERPRETATION (OUTPUT)
  • Input Sequence and Domain Partition
  • Prediction Results
  • Detailed Prediction Results
  • SWISS-MODEL
  • Introduction
  • Brief Instructions
  • Requirements
  • Input
  • Sequence Submission
  • RESULTS INTERPRETATION (RESULTS SCREEN)
  • Summary
  • Templates
  • Models
  • CONCLUSION
  • 3D-JIGSAW
  • Introduction
  • Brief Instructions
  • Requirements
  • Input
  • Sequence Submission
  • Accessing Data
  • RESULTS INTERPRETATION
  • CONCLUSION
  • INTFOLD2
  • Introduction
  • Brief Instructions
  • Requirements
  • Input
  • Sequence Submission
  • Accessing Data
  • RESULTS INTERPRETATION (OUTPUT)
  • CONCLUSION
  • HHPRED
  • Introduction
  • Brief Instructions
  • Requirements
  • Input
  • Sequence Submission
  • Accessing Data
  • RESULTS INTERPRETATION (OUTPUT)
  • CONCLUSION
  • M4T
  • Introduction
  • Brief Instructions
  • Requirements
  • Input
  • Sequence Submission
  • Accessing Data
  • RESULTS INTERPRETATION (OUTPUT)
  • CONCLUSION
  • MODELLER
  • Introduction
  • Downloading and Installation
  • Modeling Steps
  • Searching for Structures Related to PSEN2
  • BLAST (BASIC LOCAL ALIGNMENT SEARCHING TOOL)
  • Template PDB File
  • Aligning PSEN2 with the Template
  • Model Building
  • LIMITATIONS OF STRUCTURE PREDICTION TOOLS
  • Phyre2
  • I-Tasser
  • RaptorX
  • Swiss-model
  • 3D-Jigsaw
  • Intfold2
  • M4T
  • Modeller
  • REFERENCES
  • Protein 3D Structure Assessment, Evaluation, and Validation
  • MOTIVATION
  • MODEL EVALUATION TOOLS
  • ERRAT
  • Introduction
  • Brief Instructions
  • Requirements
  • Input
  • Sequence Submission
  • RESULTS INTERPRETATION (OUTPUT).
  • CONCLUSION
  • RAMPAGE
  • Introduction
  • Brief Instructions
  • Requirements
  • Input
  • Sequence Submission
  • RESULTS INTERPRETATION
  • CONCLUSION
  • ANOLEA
  • Introduction
  • Brief Instructions
  • Requirements
  • Input
  • RESULTS INTERPRETATION
  • CONCLUSION
  • MOL PROBITY
  • Introduction
  • Brief Instructions
  • Requirements
  • Input
  • RESULTS INTERPRETATION
  • CONCLUSION
  • VERIFY 3D
  • Introduction
  • Brief Instructions
  • Requirements
  • Input
  • Sequence Submission
  • RESULTS INTERPRETATION
  • CONCLUSION
  • PDBSUM GENERATE
  • Introduction
  • Brief Instructions
  • Requirements
  • Input
  • Sequence Submission
  • Accessing Data
  • RESULTS INTERPRETATION
  • Output
  • Customization of Plots
  • LIMITATIONS OF STRUCTURE EVALUATION TOOLS ERRAT
  • Rampage
  • Verify3D
  • Pdbsum
  • REFERENCES
  • Ligand-Based Computational Molecular Docking Analysis
  • INTRODUCTION
  • Brief Instruction: MOE (Molecular Operating Environment)
  • REFERENCES
  • Protein-Ligand Interactions
  • MOTIVATION
  • Molecular Operating Environment (MOE)
  • Protein-Ligand Complex
  • 3D Structure Visualization through MOE
  • Load and Visualize the Complex
  • Selection Panel
  • Protein Active Site and Rendering
  • Active Site
  • Rendering
  • Ribbon Panel
  • Atoms Panel
  • Contacts Panel
  • Fog and ZClip
  • Molecular Surfaces and Maps
  • 2D Ligand Interaction Diagram
  • Rendering and Export Image
  • REFERENCE
  • Subject Index
  • Back Cover.

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