Computer-Aided Drug Design

AJMER SINGH GREWAL, PhD, is Professor and Head of the Department of Pharmaceutical Chemistry at Guru Gobind Singh College of Pharmacy, India; with nearly 13 years of experience in pharmaceutical education and research. His research focuses on the structure-based drug design for anticancer, anti-diabetic, anti-inflammatory, and Alzheimer’s therapies using tools including Glide, AutoDock Vina, and Discovery Studio. VINEY LATHER, PhD, is Professor of Medicinal Chemistry at Amity Institute of Pharmacy, Amity University Uttar Pradesh, India; with over 24 years of experience spanning academia, research, and the pharmaceutical industry. His current research focuses on drug discovery and development of small molecules for cancer, antimicrobial drug resistance, metabolic disorders, neurodegeneration, and autoimmune disease. GEETA DESWAL, PhD, is Professor and Head of the Pharmacognosy Department at Guru Gobind Singh College of Pharmacy, India; with over 14 years of teaching experience. Her research interests include bioactivity-guided extraction and isolation of phytoconstituents, plant tissue culture, molecular modelling, and natural product-based drug discovery. KUMAR GUARVE, PhD, currently serves as the Principal of Guru Gobind College of Pharmacy, India; with over 20 years of experience in pharmaceutical education, research and leadership. He has successfully led the institution to Autonomous Status and NAAC/NBA accreditation. His areas of expertise include pharmaceutics, pharmaceutical education, research methodology, quality assurance, regulatory affairs, intellectual property rights, and Ayurvedic drug development.

• About the Editors viiList of Contributors ixPreface xvii1 Introduction to Computer-aided Drug Design 1Deepika Choudhary, Priya Singh, Sejal Agrawal, Jyoti Monga, Minky Mukhija, and Rajender Kumar2 Quantitative Structure–Activity Relationships (QSARs): Principles and Applications 21Abhinav, Prabhjot Kaur, Ajmer Singh Grewal, and Mimoza Basholli Salihu3 Molecular Mechanics and Quantum Mechanics in Drug Design and Energy Minimization 39Vijay Kotra, B. N. B. Vaidehi, and A. Sree Gayatri4 Molecular Docking in Drug Discovery: Techniques and Applications 65Azizeh Shadidizaji, Ahmet Hacýmüftüoðlu, and Mohamad Warda5 Computational Approaches to Drug–Receptor Binding Analysis 87Rahul Pandey, Ujjwal Nautiyal, Abhishek Chandola, and Firoz Anwar6 Decoding Drug Discovery: Pharmacophore Mapping and Ligand-based Design 115Anu Sharma, Deepak Kumar Yadav, Krishan Kumar Verma, Saurabh Agrawal, and Amrendra Pratap Singh7 Homology Modeling, AI-based Protein Structure Prediction, and 3D Protein Modeling 129Pooja Gupta, Arsh Chanana, Ravindra Pal Singh, and Ajay Bilandi8 In Silico Pharmacology: Computational Techniques and Applications in Drug Design 167Priya Sharma, Ravinesh Mishra, Bhartendu Sharma, and Chirag Goda9 Computational Methods for Predicting ADMET Properties: Tools and Strategies to Minimize Late-stage Drug Failures 187Kagan Tolga Cinisli10 In Silico Drug Design and Virtual Screening Techniques 199Dishank Purandare, Rahul Jawarkar, Bhagwat Nagargoje, Yogeshwar Bachhav, and Satish Polshettiwar11 De Novo Drug Design: From Fragment-based to AI-driven Approaches 225Taufik Mulla, Drashti Dave, Vetriselvan Subramaniyan, and Ambika Nand Jha12 Artificial Intelligence in Computer-aided Drug Design 243Teena Garg, Shikha Baghel Chauhan, Indu Singh, and Anshuman Sinha,13 Computational Chemistry and Drug Discovery: Intersection of AI, QSAR, and Molecular Modeling 259Purna Nagasree Kurre, Murali Krishna Kumar Muthyala, and Mallikarjuna Rao Pichika14 CADD in Drug Discovery: From Molecular Modeling to AI-powered Insights 281Sweta Kamboj, Pankaj Kumar, Vandana Chaudhary, Rohit Kamboj, Shikha Kamboj, Rohit Dutt, and Kumar Guarve15 From Target to Candidate: A Stepwise Guide to Modern Computational Drug Discovery 301Titirsha Kayal, Soumyadip Ghosh, Reetika Debroy, Sudha Ramaiah, Anand Anbarasu, and Soumya Basu16 Case Studies: Successful Drug Discovery Using CADD 339Shaik Asha Begum, Sk. Abdul Rahaman, Anilkumar Adimulapu, and Ajay Bommareddy17 Practical Guide to Computational Drug Discovery: Tools, Databases, and Workflows 355Arijit Mondal, Debashis Metya, Sabina Yasmin, Suddhasattya Dey, and Arindam Maity18 Future Innovations in CADD: AI, Quantum Computing, and Beyond 371Nasir Vadia, Ramesh Parmar, Ashishkumar Kyada, and Vijaykumar SutariyaIndex 401