Editors: Zaheer Ul-Haq , Angela K. Wilson

Frontiers in Computational Chemistry

Volume 6

eBook: US $89 Special Offer (PDF + Printed Copy): US $142
Printed Copy: US $98
Library License: US $356
ISSN: 2352-944X (Print)
ISSN: 2352-9458 (Online)
ISBN: 978-981-5036-85-5 (Print)
ISBN: 978-981-5036-84-8 (Online)
Year of Publication: 2020
DOI: 10.2174/97898150368481220601


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:

- Computer-aided molecular design in computational chemistry

- The role of ensemble conformational sampling using molecular docking & dynamics in drug discovery

- Molecular dynamics applied to discover antiviral agents

- Pharmacophore modeling approach in drug discovery against the tropical infectious disease malaria

- Advances in computational network pharmacology for Traditional Chinese Medicine (TCM) research

- Progress in electronic-structure based computational methods: from small molecules to large molecular systems of biological significance

Audience: Postgraduate scholars and researchers involved in the field of biophysics, computational chemistry, and pharmaceutical research and development.


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

- Pp. iii-iv (2)

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Computer-Aided Molecular Design in Computational Chemistry

- Pp. 1-30 (30)
Munazzah Yaqoob, Mahvish Abbasi, Hira Anwar, Javed Iqbal, Muhammad Adnan Iqbal*
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Role of Ensemble Conformational Sampling Using Molecular Docking & Dynamics in Drug Discovery

- Pp. 31-61 (31)
Patel Dhaval, Thakor Rajkishan, Mohd Athar, Prakash Jha*
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Molecular Dynamics Applied to Discover Antiviral Agents

- Pp. 62-131 (70)
Igor José dos Santos Nascimento, Thiago Mendonça de Aquino, Edeildo Ferreira da Silva-Júnior*
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Pharmacophore Modeling Approach in Drug Discovery Against the Tropical Infectious Disease Malaria

- Pp. 132-192 (61)
Anu Manhas*, Siddhi Kediya, Prakash C. Jha
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Advances in Computational Network Pharmacology for Traditional Chinese Medicine (TCM) Research

- Pp. 193-234 (42)
Yu-Xi Huang, Shi-Jun Yue*, Wen-Xiao Wang, Yu-Ping Tang*
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Progress in Electronic-Structure Based Computational Methods: From Small Molecules to Large Molecular Systems of Biological Significance

- Pp. 235-284 (50)
Laimutis Bytautas*, Douglas J. Klein, Demeter Tzeli, Maxime Ferrer, José Elguero, Ibon Alkorta, Josep M. Oliva-Enrich
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Subject Index

- Pp. 285-296 (12)

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