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Computer-Aided Drug Design: Principles, Techniques, and Applications (Part 2)
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Editors: Ajmer Singh Grewal, Viney Lather, Geeta Deswal, Kumar Guarve

Computer-Aided Drug Design: Principles, Techniques, and Applications (Part 2)

eBook: US $75 Special Offer (PDF + Printed Copy): US $133
Printed Copy: US $95
Library License: US $300
ISBN: 979-8-89881-826-5 (Print)
ISBN: 979-8-89881-825-8 (Online)
Year of Publication: 2026
DOI: 10.2174/97988988182581260101
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Introduction

Computer-aided drug design (CADD) has rapidly expanded far beyond its traditional applications through greater computing power, sophisticated algorithms, large molecular databases and artificial intelligence. This volume presents advanced methodologies shaping modern pharmaceutical research, including de novo design, virtual screening, pharmacophore mapping, drug repurposing, machine learning and molecular dynamics simulations. Tutorials and software-based exercises help readers apply concepts directly, while expert contributors from pharmaceutical sciences, computational chemistry and bioinformatics connect advanced theory with real-world drug discovery practice.


Key Features

  • - Covers de novo drug design, virtual screening and pharmacophore mapping.
  • - Explains computational drug repurposing strategies.
  • - Applies deep learning and reinforcement learning to CADD.
  • - Details molecular dynamics for drug–target interactions.
  • - Includes tutorials and software-based exercises.
  • - Features expert, multidisciplinary contributors.

Target Readership :

Researchers, educators and graduate students in pharmaceutical sciences, medicinal chemistry, computational chemistry and bioinformatics, plus drug discovery professionals.


eBook: US $75 Special Offer: US $133 Printed Copy: US $95 Library License: US $300

Contributors

Editor(s):
Ajmer Singh Grewal
Guru Gobind Singh College of Pharmacy
Yamuna Nagar, Haryana, India


Viney Lather
Amity Institute of Pharmacy
Amity University, Noida
Uttar Pradesh, India


Geeta Deswal
Guru Gobind Singh College of Pharmacy
Yamuna Nagar, Haryana, India


Kumar Guarve
Guru Gobind Singh College of Pharmacy
Yamuna Nagar, Haryana, India



Contributor(s):
Anuruddha Chabukswar
School of Health Sciences and Technology
Dr. Vishwanath Karad MIT World Peace University
Pune, Maharashtra
India


Arun Mittal
Hindu College of Pharmacy
Sonipat, Haryana
India


Anwesha Pal
Department of Bioinformatics
MMV, Banaras Hindu University
Varanasi, Uttar Pradesh
India


Afreen Bano
Department of Bioinformatics
MMV, Banaras Hindu University
Varanasi, Uttar Pradesh
India


Devesh U. Kapoor
Dr. Dayaram Patel Pharmacy College
Bardoli-394601, Gujarat
India


Deepika Choudhary
Department of Pharmaceutical Sciences and Natural Products
Central University of Punjab
Bathinda, Punjab
India


Dishank Purandare
School of Health Sciences and Technology
Dr. Vishwanath Karad MIT World Peace University
Pune, Maharashtra
India


Dimple Pandey
Department of Bioinformatics
MMV, Banaras Hindu University
Varanasi, Uttar Pradesh
India


Gouri Shankar Chakraborty
Department of Computer Science and Engineering
Lovely Professional University
Phagwara, Punjab
India


Haema Ganapathi
School of Pharmacy, Sri Balaji Vidyapeeth (Deemed to be University), SBV Campus
Pillaiyarkuppam, Bahour, Puducherry 607402
India


Jyoti Monga
Ch. Devi Lal College of Pharmacy
Jagadhri, Haryana
India


Joy Das
School of Pharmaceutical Sciences
Lovely Professional University
Phagwara, Punjab
India


Joy Chakra Bortty
Department of Computer Science
Westcliff University
Irvine, California
USA


Karthikeyan Ramadoss
School of Pharmacy, Sri Balaji Vidyapeeth (Deemed to be University), SBV Campus
Pillaiyarkuppam, Bahour, Puducherry 607402
India


Minky Mukhija
Ch. Devi Lal College of Pharmacy
Jagadhri, Haryana
India


Nemat Ali
College of Pharmacy, King Saud University
Riyadh
Saudi Arabia


Neha Sharma
School of Pharmaceutical Sciences
Lovely Professional University
Phagwara, Punjab
India


Nandini Sharma
Faculty of Pharmacy, Swami Vivekananda Subharti University
Meerut, Uttar Pradesh
India


Prajakta Adsule
School of Health Sciences and Technology
Dr. Vishwanath Karad MIT World Peace University
Pune, Maharashtra
India


Palanirajan Vijayarajkumar
Faculty of Pharmaceutical Sciences, UCSI University
Kuala Lumpur (South Wing) No.1, Jalan Menara Gading, UCSI Heights 56000, Kuala Lumpur
Malaysia


Pragati Gupta
University of Leipzig
Saxony
Germany


Pradeep Kumar
Department of Botany
MMV, Banaras Hindu University
Varanasi, Uttar Pradesh
India


Poulomi Ghosh
Department of Bioinformatics
MMV, Banaras Hindu University
Varanasi, Uttar Pradesh
India


Riya Singla
Ch. Devi Lal College of Pharmacy
Jagadhri, Haryana
India


Rajender Kumar
Department of Biomedical and Clinical Sciences, Division of Infection and Inflammation
Linköping University
Linköping
Sweden

Department of Chemistry, School of Engineering Sciences in Chemistry, Biotechnology and Health
KTH Royal Institute of Technology, AlbaNova University Center
Stockholm 106 91
Sweden


Ritu Raj Kumar
I T S College of Pharmacy
Muradnagar, Ghaziabad, Uttar Pradesh 201206
India


Rohit Pandey
Dr. KN Modi Institute of Pharmaceutical Education and Research
Modinagar, Ghaziabad, Uttar Pradesh
India


Shaikh Mohmed Adnan Mohmed Javid
Shree Dhanvantary Pharmacy College
Kim-394110, Gujarat
India


Sonam M. Gandhi
Shree Dhanvantary Pharmacy College
Kim-394110, Gujarat
India


Satyawan Jadhav
Alnylam Pharmaceuticals Ltd
Boston
USA


Shanmuganathan Seetharaman
School of Pharmacy, Sri Balaji Vidyapeeth (Deemed to be University), SBV Campus
Pillaiyarkuppam, Bahour, Puducherry 607402
India


Saravanan Ravindiran
Faculty of Pharmacy, Bharath Institute of Higher Education and Research
Chennai, Tamil Nadu
India


Satish Sardana
Amity Institute of Pharmacy, Amity University
Gurugram, Haryana
India


Shubhanshi Kulshrestha
Department of Bioinformatics
MMV, Banaras Hindu University
Varanasi, Uttar Pradesh
India


Salim Albukhaty
Department of Chemistry
College of Science, University of Misan
Amarah, Mayasan 62001
Iraq


Utpal Bhui
School of Pharmaceutical Sciences
Lovely Professional University
Phagwara, Punjab
India

Department of Pharmaceutical Sciences
NSHM Institute of Pharmaceutical Technology, NSHM Knowledge Campus
Durgapur, West Bengal 713212
India