Applications of Computational Tools in Drug Design and Development

This book provides a comprehensive overview of the role of computers and computational tools at different stages of drug discovery and development. Designed to meet the needs of a beginner to advanced learner, the book provides the information on the tools, how they work, with the latest reports on applications in drug design, drug delivery and building network pharmacology models.   

Part I explores the pharmacological aspects, covering computational simulation of drug delivery at the molecular level, modeling for formulation design, and the revolutionary use of computational fluid dynamics in pharmaceutical processes. Specific applications such as pharmaceutical die filling processes, inhalation aerosol-based targeted drug delivery, and the development of inhalation compounds using in silico modeling tools are discussed. The use of computational tools in cheminformatics and their application in preformulation perspectives for drug delivery are also included.  

Part II expands the scope to include solubility prediction, absorption prediction, protein binding prediction, bio-permeability prediction, toxicity prediction, and metabolism prediction. It covers the identification of potential sites of metabolism in lead molecules and computer-assisted simulation studies to understand drug-polymer interactions. Recent advances in drug likeness screening using software and online tools are also reviewed.  

Part III focuses on specific therapeutic areas. The chapters examine the mechanistic understanding of anti-Alzheimer's agents, the design of novel antidiabetic agents, and the exploration of drug design for atherosclerosis. It also covers modern computational intelligence-based drug repurposing for cancer therapeutics, computational analyses of the mechanism of action of antiepileptic agents, and rational approaches for designing antihypertensive agents. The final chapters explore drug discovery and computational strategies in the context of multi-drug-resistant tuberculosis and the network pharmacology approach to uncover the pharmacological mechanisms of natural products.  

The book will be a useful reference for researchers, students and professionals in the field of life sciences, chemistry, pharmaceutics and bioinformatics. 

Dr. SN Koteswara Rao G., M.Pharm., Ph.D., MBA, is a Professor and Head at Shobhaben Pratapbhai Patel School of Pharmacy & Technology Management (SPPSPTM), SVKM’s NMIMS University, Mumbai, India. Dr. Rao is a gold medalist and specialized in pharmaceutical sciences with a strong focus on novel drug delivery systems, nanotechnology-based formulations, and pharmacokinetics. He handled multiple funding research projects and industry consultancy works. 

Dr. Rajasekhar Reddy Alavala is as an Assistant Professor in the Department of Pharmaceutical Chemistry, SPPSPTM, SVKM’s NMIMS, Mumbai. Dr. Reddy is an experienced academic researcher specializing in Pharmaceutical and Medicinal Chemistry, with a focus on drug design, synthesis, and evaluation in Alzheimer's disease and anticancer therapeutics. He has an extensive portfolio of publications in reputable peer-reviewed journals of Springer, Elsevier, Wiley, Taylor & Francis and Bentham Publishers. Additionally, he is part of multiple funded research projects and collaborated on numerous industry consultancy initiatives.