"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 molecular graphics, and the development of new computational methods or efficient algorithms for the simulation of chemical phenomena including analyses of biological activity.
 
 
 
The sixth volume of this series features these six different perspectives on the application of computational chemistry in rational drug design:
 
1.      Computer-aided molecular design in computational chemistry
 
2.      The role of ensemble conformational sampling using molecular docking & dynamics in drug discovery
 
3.      Molecular dynamics applied to discover antiviral agents
 
4.      Pharmacophore modeling approach in drug discovery against the tropical infectious disease malaria
 
5.      Advances in computational network pharmacology for Traditional Chinese Medicine (TCM) research
 
6.      Progress in electronic-structure based computational methods: from small molecules to large molecular systems of biological significance"


Frontiers in Computational Chemistry: Volume 6

Bentham Science Publishers

Zaheer Ul-Haq

Angela K. Wilson 

"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 molecular graphics, and the development of new computational methods or efficient algorithms for the simulation of chemical phenomena including analyses of biological activity.
 
The fourth volume of this series features five chapters covering natural lead compounds, computer aided drug discovery methods in Parkinson’s Disease therapeutics, studies of aminoacyl tRNA synthetase inhibition in bacteria, computational modeling of halogen bonds in biological systems and molecular classification of caffeine and its metabolites."


Frontiers in Computational Chemistry: Volume 4

"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 molecular graphics, and the development of new computational methods or efficient algorithms for the simulation of chemical phenomena including analyses of biological activity.
 
The third volume of this series features four chapters covering in silico approaches to computer aided drug design, modeling of platinum and adjuvant anti-cancer drugs, allostery in proteins and studies on the theory of chemical space in electron systems."


Frontiers in Computational Chemistry: Volume 3

Frontiers in Computational Chemistry (Volume 7) offers a comprehensive overview of the latest advances in molecular modeling techniques for drug discovery and development. This book focuses on key computational approaches such as rational drug design, adsorption studies, quantum mechanical calculations, and molecular interactions in drug development. It provides insights into lead generation, optimization, and the creation of novel chemical entities targeting various biological mechanisms, including inflammation.
 
The chapters explore modern computational tools and their applications, particularly in low—and middle-income countries (LMICs). The book is essential for researchers, academics, and professionals in computational chemistry, molecular modeling, and pharmaceutical sciences.
 
 
 
Readership: Students and researchers. 

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Frontiers in Computational Chemistry: Volume 7

Frontiers in Computational Chemistry: Volume 3

Frontiers in Computational Chemistry: Volume 4

Frontiers in Computational Chemistry: Volume 6