Editors: Zaheer Ul-Haq , Angela K. Wilson

Frontiers in Computational Chemistry

Volume 4

eBook: US $129 Special Offer (PDF + Printed Copy): US $219
Printed Copy: US $155
Library License: US $516
ISSN: 2352-944X (Print)
ISSN: 2352-9458 (Online)
ISBN: 978-1-68108-442-8 (Print)
ISBN: 978-1-68108-441-1 (Online)
Year of Publication: 2018
DOI: 10.2174/97816810844111180401


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 therapy, studies of aminoacyl tRNA synthetase inhibition in bacteria, computational modeling of halogen bonds in biological systems and molecular classification of caffeine and its metabolites.


- Pp. i-ii (2)
Zaheer Ul-Haq, Angela K. Wilson
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List of Contributors

- Pp. iii-iv (2)
Zaheer Ul-Haq, Angela K. Wilson
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Natural Lead Compounds and Strategies for Optimization

- Pp. 1-47 (47)
Dev Bukhsh Singh
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Computer-aided Drug Discovery Methodologies in the Modeling of Dual Target Ligands as Potential Parkinson’s Disease Therapeutics

- Pp. 48-90 (43)
Yunierkis Perez-Castillo, Stellamaris Sotomayor-Burneo, Aliuska Morales Helguera, M. Natália D. S. Cordeiro, Eduardo Tejera, Cesar Pazy- Mino, Aminael Sanchez-Rodriguez, María F. Moreno, Marta Teijeira- Bautista, Evys Ancede-Gallardo, Fernanda Borges, Maykel Cruz- Monteagudo
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Molecular Studies of the Inhibition of Aminoacyl tRNA Synthetases in Microbial Pathogens

- Pp. 91-143 (53)
Amrita Saha, Saheb Dutta, Soumya Kundu, Nilashis Nandi
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Advances in the Computational Modeling of Halogen Bonds in Biochemical Systems

- Pp. 144-183 (40)
Paulo J. Costa, Rafael Nunes
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Molecular Classification of Caffeine, Its Metabolites and Nicotine Metabolite

- Pp. 184-224 (41)
Francisco Torrens, Gloria Castellano
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Subject Index

- Pp. 225-232 (8)
Zaheer Ul-Haq, Angela K. Wilson
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.Frontiers in Computational Chemistry.
.Frontiers in Computational Chemistry.
.DFT Based Studies on Bioactive Molecules.
.Frontiers in Computational Chemistry.