Revolutionizing Drug Discovery

Cutting-Edge Computational Techniques
Erscheinungsjahr 2025
ISBN: 978-0-443-34649-1
Verlag: Elsevier Inc

Buch, Englisch, 480 Seiten, Format (B × H): 152 mm x 229 mm, Gewicht: 809 g

Revolutionizing Drug Discovery: Cutting-Edge Computational Techniques is an essential guide for professionals, researchers, and students in the pharmaceutical and biotech industries, providing an in-depth look at how computational methods transform drug development. This book explores advanced tools like molecular modeling, machine learning, and AI-driven design, which accelerate drug discovery, enhance target identification, and improve clinical outcome predictions. Through real-world applications and case studies, readers gain practical insights into the benefits of computational approaches in managing data, optimizing leads, and predicting drug efficacy and safety. Emphasizing a multidisciplinary approach, it bridges chemistry, biology, and informatics, addressing both the technical and ethical dimensions of these innovations. This book is a roadmap to the future of medicine, revealing how computational advancements are reshaping the landscape of drug discovery.

Autoren/Hrsg.

Weitere Mitwirkende

Verma, Swati

Grewal, Ajmer Singh

Narayan, Chaitanay Vinayak

Singh, Neelam

Nimesh, Hemlata

Fachgebiete

• Medizin | Veterinärmedizin Medizin | Public Health | Pharmazie | Zahnmedizin Medizinische Fachgebiete Pharmakologie, Toxikologie

Inhaltsverzeichnis

1. Innovative Computational Approaches in Drug Discovery and Design
Himansu Bhusan Samal
2. Advanced Molecular Modeling of Proteins: Methods, Breakthroughs, and Future Prospects
Gatadi Srikanth
3. Predictive Cavity and Binding Site Identification: Techniques and Applications
Shilpa Chandel
4. ADMET Tools in the Digital Era: Applications and Limitations
Sonali S. Shinde, Prabhanjan Giram, Pravin S. Wakte and Sachin S. Bhusari
5. Essential Database Resources for Modern Drug Discovery
Dr. Kuldeep Vinchurkar Sr.
6. Deep Learning for Drug Design and Development
Dr. Sushanta Kumar Das, Saumendu Deb Roy, Rahul Mishra, Amit Samanta and Dibyendu Shil
7. Molecular Docking and Structure-Based Drug Design: From Theory to Practice
Manasvi Saini
8. Molecular Dynamics Simulations: Insights into Protein and Protein-Ligand Interactions
Geeta Deswal
9. Targeting Disease: Computational Approaches for Drug Target Identification
Puneet Gupta
10. High-throughput computational Screening for Lead Discovery and Development
S. Neelufar Shama
11. Harnessing Machine Learning for Rational Drug Design
Kalpana Pravin Rahate
12. Identifying Novel Drug Targets with Computational Precision
Riya Dave
13. Computational Exploration of Viral Cell Membrane Structures for Identifying Novel Therapeutic Target
Hridoy R. Bairagya
14. The Translational Impact of Bioinformatics on Traditional Wet Lab Techniques
Reshmi Ramakrishnan
15. Pharmacophore Modeling in Drug Design
Yasmin Hamid Momin
16. Emerging Horizons of AI in Pharmaceutical Research
Somnath Das
17. Integrative Computational Approaches in Pharmaceuticals: Driving Innovation in Discovery and Delivery
Nikhil Rajnani
18. Innovations in vaccine design: computational tools and techniques
Syed Tasleem Raza
19. Real-world applications of Molecular Docking in Drug Discovery
Somenath Dutta
20. Challenges and Limitations of Computer-Aided Drug Design
Souvik Sur
21. Future Prospects of AI in Drug Discovery
Mithun Bhowmick, Sabina Yasmin, Sourajyoti Goswami and Pratibha Bhowmick

Über Autor(innen)

Narayan, Chaitanay Vinayak
Chaitanay Vinayak Narayan is an Assistant Professor in the Department of Pharmacy at I.T.S. College of Pharmacy, where he has been teaching for over 2.5 years. He completed his B.Pharmacy from PT.B.D.Sharma University and his M.Pharmacy in Pharmaceutical Chemistry from Amity University, Noida. Chaitanay is skilled in a variety of chemistry software like ChemSketch, ChemDraw, and Marvin Sketch for molecular design, as well as Open Babel and Frog2 for optimizing structures. He employs PyMOL for molecular graphics and utilizes in silico docking tools such as Glide (Schrodinger), AutoDock, AutoDock Vina, and Discovery Studio (Dassault. He has written many research and review articles in international journals and contributed to several book chapters, highlighting his strong background in pharmaceutical sciences.

Verma, Swati
Swati Verma completed her B.Pharmacy from Dr. A.P.J. Abdul Kalam Technical University and her M.Pharmacy in Pharmaceutical Chemistry from Banasthali Vidyapith, Rajasthan, where she was awarded a Gold Medal in both her bachelor's and master's degrees. Her Ph.D. research focuses on neurodisorders. She has been working in the Department of Pharmacy at I.T.S. College of Pharmacy for the past 1.5 years. Previously, she held the position of Assistant Professor at Galgotias University, Greater Noida, and BBDNIIT, Lucknow. Her areas of interest include Computer-Aided Drug Design, Analytical Chemistry, Targeted Drug Delivery, and Nanoformulations. She has authored numerous review and research papers published in international journals, six patents, various book chapters, and edited seven books with publishers such as Apple Academic Press, Taylor and Francis, River Publishers, Nova, and Elsevier."

Singh, Neelam
Dr. Neelam Singh is currently working as an Associate Professor in the Department of Pharmaceutics, Noida Institute of Engineering and Technology (Pharmacy Institute), 19 Knowledge Park-2, Greater Noida, Uttar Pradesh, India. She is also an adjunct faculty and a member of UIAP at Management and Science University, Shah Alam, Selangor, Malaysia. She did her Graduation a post-graduation and Doctorate in Pharmaceutical Sciences from Uttar Pradesh Technical University, Lucknow, India. She has diverse experience in the field of pharmacy and pharmaceutical nanotechnology. With more than 14 years of teaching and research experience, she has published several research and review articles, book and book chapters in peer-reviewed journals of international repute, and granted national patents. She also works as an editor and reviewer for the journals. She has current research interests in the Nano delivery of phyto-molecules as a therapeutic option for dermatological illness.