Frontiers in Computational Chemistry

Frontiers in Computational Chemistry presents contemporary research on molecular modeling techniques used in drug discovery and the drug development process: computer aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and molecul...

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Detalles Bibliográficos
Clasificación:Libro Electrónico
Autor principal: Qasmi, Zaheer-Ul-Haq
Otros Autores: Wilson, Angela K.
Formato: Electrónico eBook
Idioma:Inglés
Publicado: Singapore : Bentham Science Publishers, 2020.
Colección:Frontiers in Computational Chemistry Ser.
Temas:
Chemistry.
Computational chemistry.
Chemistry
Chimie.
chemistry.
Computational chemistry
Acceso en línea:Texto completo
Tabla de Contenidos:
  • Cover
  • Title
  • Copyright
  • End User License Agreement
  • Contents
  • Preface
  • List of Contributors
  • Recent Advances and Role of Computational Chemistry in Drug Designing and Development on Viral Diseases
  • Amit Lochab1, Rakhi Thareja2, Sangeeta D. Gadre3 and Reena Saxena1,*
  • INTRODUCTION
  • STRUCTURE-BASED COMPUTATIONAL METHODS IN DRUG DESIGNING
  • Finding the Target Structure
  • Pharmacophore Modeling
  • Ligand Docking
  • De Novo Design
  • LIGAND BASED COMPUTATIONAL METHODS IN DRUG DESIGNING
  • Quantitative Structure Activity Relationships (QSAR)
  • Pharmacophore Modeling
  • Virtual Screening
  • Scaffold Hopping
  • MULTI TARGET DRUG DESIGNING
  • ROLE OF QUANTUM AND MOLECULAR MECHANICS IN DRUG DESIGNING
  • Homology Modeling
  • Molecular Dynamic Simulations
  • Molecular Mechanics Force Fields (MM2, MM3 and MM4)
  • Merck Molecular Force Field (MMFF)
  • Universal Force Field (UFF)
  • Chemistry at Harvard Molecular Mechanics (CHARMM)
  • Assisted Model Building with Energy Refinement (AMBER)
  • Quantum/Molecular Mechanics
  • Fragment Molecular Orbital Method
  • A BRIEF OVERVIEW OF THE ROLE OF CADD IN THE DEVELOPMENT OF DRUGS AGAINST VIRAL DISEASES
  • Ebola Virus
  • Zika Virus
  • Hepatitis C Virus
  • Coronavirus
  • FUTURE PERSPECTIVE
  • CONSENT FOR PUBLICATION
  • CONFLICT OF INTEREST
  • ACKNOWLEDGEMENTS
  • REFERENCES
  • Molecular Modeling Applied to Design of Cysteine Protease Inhibitors
  • A Powerful Tool for the Identification of Hit Compounds Against Neglected Tropical Diseases
  • Igor José dos Santos Nascimento1, Thiago Mendonça de Aquino1, Paulo Fernando da Silva Santos-Júnior1, João Xavier de Araújo-Júnior2 and Edeildo Ferreira da Silva-Júnior1,2,*
  • INTRODUCTION
  • VIRTUAL SCREENING IN DRUG DEVELOPMENT
  • CYSTEINE PROTEASES AND THEIR CATALYTIC MECHANISM
  • MOLECULAR MODELING APPLIED TO THE DESIGN OF CYSTEINE PROTEASE INHIBITORS
  • Trypanosoma cruzi (Cruzain)
  • Plasmodium falciparum (Falcipain)
  • Chikungunya (nsP2)
  • Schistosoma mansoni (SmHDAC8)
  • Other Cysteine Proteases
  • Cathepsin Family
  • Enterovirus 71 (3Cpro) and Coronavirus (3CLpro)
  • Caspase Family
  • CRITICAL STEPS AND LIMITATIONS OF VIRTUAL SCREENING CAMPAIGNS
  • CONCLUSION AND FUTURE OUTLOOK
  • CONSENT FOR PUBLICATION
  • CONFLICT OF INTEREST
  • ACKNOWLEDGEMENTS
  • REFERENCES

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