Pharmaceutical Science & Technology

Computational Drug Design
Modeling Tools, Techniques, and Informatics Approaches

Editor: Dr. Mithun Rudrapal

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Computational Drug Design

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Short description


The proposed book volume focuses on recent advances in drug designing tools and techniques, emphasizing their applications in the discovery of small molecule-based novel therapeutics for improved health care and a sustainable future. It covers cutting-edge methodologies, informatics approaches and their potential implications in developing drug molecules in tackling multi-drug resistant bacterial infections, viral infections and cancer. By addressing existing knowledge gaps in drug design protocols, this book aims to benefit stakeholders in the pharmaceutical and biotechnology industries, academia, and research sectors.

Some of unique and key features of the book are as follows:
• Explores interdisciplinary approaches to designing novel therapeutics
• Provides methodologies and practical applications of new drug design
• Introduces advanced tools and techniques in computational drug design
• Covers a wide range of topics in advanced drug design and discovery
• Highlights the latest developments in rational drug design and discovery

Coverage
We invite potential contributors/ experts worldwide to submit their scholarly contributions to enrich this intended volume. This book will cover a wide range of topics in the latest advancements of drug design and discovery, including the following, but not limited to:

• Computational modeling, predictive tools and drug design
• Informatics and multi-omics approaches in drug discovery
• Databases, software and web-based resources in drug discovery
• AI/ML-based tools and approaches in drug design and screening
• Data mining and machine learning approaches in drug design
• Generative AI and predictive modeling in drug discovery
• Computational methods in predicting drug toxicity
• Phytochemical informatics, virtual screening and drug discovery
• In silico drug-likeness and pharmacokinetics profiling in drug design
• Computational target fishing approaches and drug discovery
• Target druggability assessment, molecular recognition and drug design
• Ligand similarity search, virtual screening and drug discovery
• Molecular design and scaffold hopping in drug design
• Pharmacophore-based approaches, screening and drug design
• Molecular simulations and free energy-based approaches in drug design
• Network-based approaches and multi-target drug discovery
• Knowledge mining and knowledge graphs in drug discovery
• DEL screening and gene editing in drug discovery
• Metabolomics and lipidomics in drug design
• Peptides and enzyme inhibitors in drug discovery
• Immunoinformatics and drug discovery
• Design of novel inhibitors for multi-drug resistant bacterial targets
• Design of novel inhibitors for viral drug targets
• Design of novel inhibitors for cancer drug targets
• Ethical and regulatory considerations in computational drug design studies

This book would serve as a valuable resource for students, researchers and academic personnel working in the field of drug discovery and development including medicinal chemistry, computational chemistry, phytochemistry, natural products, pharmacology, biotechnology, bioinformatics and related fields.


Important Dates:
Initial Proposal: Abstract and Table of Content Submission (400 - 600 words)

Deadline: January 15, 2025

Notification of Acceptance: January 30, 2025

Full Chapter Submission Due: On or before March 30, 2025


Submission procedure:
• Researchers and academicians are invited to submit a one-page proposal or an abstract with an outline of the proposed content of the chapter, clearly mentioning the title of the chapter, author(s) including their affiliations, and corresponding author’s details.

• Full-length chapters (8,000-10,000 words, 15-20 pages, illustrations and references included, 11 point font in Times New Roman with 1.5 line spacing and default margins) are expected to be submitted within the due date without fail.

• All submitted chapters will be checked for similarity index and eventually be peer-reviewed before final acceptance.

• Authors must obtain prior permission from copyright holders for any copyrighted materials (tables, figures, diagrams etc.) used in their manuscript.


Prospective authors/ contributors are requested to submit their proposals / full-length chapters as an email attachment in a Word file in proper format to:

Dr. Mithun Rudrapal
Editor
Email: rsmrpal@gmail.com


Authors must refer to the following link for detailed guidelines for chapter preparation: http://www.appleacademicpress.com/publishwithus. Authors must adhere strictly to the Publisher’s guidelines before submission of their final chapter.


Note: There is no publication fee for manuscripts submitted to this book for publication. Manuscripts must be original, which neither have been previously published, nor under consideration for publication elsewhere.


About the Authors / Editors:
Editor: Dr. Mithun Rudrapal
Associate Professor, Department of Pharmaceutical Sciences, Vignan’s Foundation for Science, Technology & Research, India

Mithun Rudrapal, PhD, is an Associate Professor currently working at the Department of Pharmaceutical Sciences, Vignan’s Foundation for Science, Technology & Research, India. Dr. Rudrapal has more than 150 publications in many peer-reviewed international journals and over a dozen of edited international books to his credit and has filed a number of Indian and International patents. he has been recognized as journal reviewer, journal guest editor, scientific advisory board member, editorial board and book volume editor for several prestigious international publishers. He has been ranked in the World’s Ranking of Top 2% Scientists (Subfield: Medicinal and Bimolecular Chemistry) by Stanford University, USA for the year 2023 and 2024.




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