Editors: Ajmer Singh Grewal, Viney Lather, Geeta Deswal, Kumar Guarve

Computer-Aided Drug Design: Principles, Techniques, and Applications (Part 1)

eBook: US $129 Special Offer (PDF + Printed Copy): US $220
Printed Copy: US $155
Library License: US $516
ISBN: 979-8-89881-823-4 (Print)
ISBN: 979-8-89881-822-7 (Online)
Year of Publication: 2026
DOI: 10.2174/97988988182271260101

Introduction

Drug discovery has traditionally demanded significant time, cost, and resources. Computer-Aided Drug Design: Principles and Computational Foundations addresses this challenge by presenting the core theoretical and computational concepts that underpin modern CADD, tracing its evolution from early molecular modelling to today's sophisticated strategies. The volume builds a strong conceptual foundation in QSAR, molecular and quantum mechanics, homology modelling, molecular docking, and ADMET prediction, equipping readers to understand and apply these methods in real-world drug development.


Key Features

  • - Traces the historical evolution of CADD from the 1960s to present-day approaches.
  • - In-depth coverage of QSAR: descriptor generation, statistical validation and predictive modeling.
  • - Explains molecular/quantum mechanics, energy minimization and homology modeling.
  • - Detailed treatment of rigid, flexible and hybrid molecular docking strategies.
  • - Covers ADMET prediction for improved lead selection and reduced attrition.

Readership :

Students, research scholars and practitioners in pharmaceutical sciences and computational biology.

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):
Aditya Narayan
NIMS Institute of Pharmacy
NIMS University
Jaipur, Rajasthan
India


Ahsan Ahmed Khan
Faculty of Pharmacy
Integral University
Lucknow, Uttar Pradesh
India


Ajay Bilandi
Bhai Gurdas College of Pharmacy
Sangrur, Punjab
India


Akash Jain
M.M. College of Pharmacy
M.M. (Deemed to be University)
Mullana, Ambala, Haryana
India


Albert Raja Antony Selvi
Department of Botany
St. Mary's College (Autonomous)
Thoothukudi 628001, Tamil Nadu
India


Aleena
Faculty of Pharmacy
Integral University
Lucknow, Uttar Pradesh
India


Ambreen Shoaib
Department of Clinical Pharmacy
College of Pharmacy, Jazan University
Jazan, PO BOX45142
Saudi Arabia


Arsh Chanana
NIMS Institute of Pharmacy
NIMS University
Jaipur, Rajasthan
India


Arushi
Maharaja Agrasen Himalayan Garhwal University
Block – Pokhra, Garhwal, Uttarakhand
India


Chaitanay Vinayak Narayan
Institute of Pharmacy
Amity University
Noida-201313
India


Dileep Kumar
Department of Pharmaceutical Chemistry
Manipal College of Pharmaceutical Sciences, Manipal Academy of Higher Education
Manipal, Karnataka 576104
India


Ganga Reddy Velma
Department of Pharmacology and Toxicology
R. Ken Coit College of Pharmacy, University of Arizona
Tucson, 85721 AZ
USA


Jasmine Chaudhary
M.M. College of Pharmacy
M.M. (Deemed to be University)
Mullana, Ambala, Haryana
India


Jyoti Pandey
Faculty of Pharmacy
Medi-Caps University
Pigdamber, AB Road, Indore-453331
India


Kavita Munjal
Amity Institute of Pharmacy
Amity University
Noida, Uttar Pradesh
India


Kiran Bhopate
IES Institute of Pharmacy
IES University
Bhopal, Madhya Pradesh
India


Krishnagowdu Saravanan
Post Graduate and Research Centre in Biotechnology
School of Life Sciences, Arignar Anna College (Arts & Science)
Krishnagiri 635115, Tamil Nadu
India


Kuldeep Singh
Faculty of Pharmacy
Integral University
Lucknow, Uttar Pradesh
India


Kunal Nepali
School of Pharmacy
Taipei Medical University
Taipei
Taiwan


Palanirajan Vijayraj Kumar
Department of Pharmaceutical Technology
USCI University
Kuala Lumpur
Malaysia


Pooja Gupta
NIMS Institute of Pharmacy
NIMS University
Jaipur, Rajasthan
India


Preeti
M.M. College of Pharmacy
M.M. (Deemed to be University)
Mullana, Ambala, Haryana
India


Rajesh Kumar Singh
Department of Pharmaceutical Chemistry
Shivalik College of Pharmacy
Nangal 140126, Punjab
India


Sanjay Jain
Faculty of Pharmacy
Medi-Caps University
Pigdamber, AB Road, Indore-453331
India


Sarvesh Paliwal
Department of Pharmacy
Banasthali Vidyapith
Banasthali, Jaipur, Rajasthan
India


Shilpa Jain
Hindu College of Pharmacy
Sonepat, Haryana 131001
India


Swapnil Sharma
Department of Pharmacy
Banasthali Vidyapith
Banasthali, Jaipur, Rajasthan
India


Swati Saini
Hindu College of Pharmacy
Sonepat, Haryana 131001
India


Swati Verma
Department of Pharmacy
Banasthali Vidyapith
Banasthali, Jaipur, Rajasthan
India


Syed Misbahul Hasan
Faculty of Pharmacy
Integral University
Lucknow, Uttar Pradesh
India


Venmathi Maran
Graduate School of Integrated Science and Technology
Nagasaki University
Nagasaki
Japan


Vineet Vashishth
Hindu College of Pharmacy
Sonepat, Haryana 131001
India


Vinod Kumar Gauttam
SGT College of Pharmacy
SGT University
Gurugram, Haryana
India