This book, “Computer Aided Drug Design,” is intended to give readers a thorough understanding of the rational drug design process and the range of tools that are employed in it. It is based on the PCI syllabus for the students of B. Pharm.

This book provides an update on current developments in computational tools and methodologies as well as their useful applications in the context of the contemporary drug design and discovery paradigm. It also covers advanced techniques, foundational ideas, and applications of several CADD approaches, including a number of cuttingedge fields. The phases of drug development and discovery are outlined in Chapter 1.
pharmacological discovery is the first step, which entails comprehending disease pathways and determining pharmacological targets to Identification and optimisation of lead compounds Clinical trials move through four stages, preclinical testing evaluates safety, etc. The procedure seeks to comply with regulatory requirements while providing patients with safe and effective medications. The methodology used by researchers around the world to create novel drug-like compounds with significantly lower market
values was covered in Chapter Two by creating analogues that are structurally and pharmacologically identical to the already available medications.

In the third chapter, the idea behind QSAR—a computational modelling technique that shows connections between chemical compound structural attributes and biological activity—as well as its limitations were outlined.

Chapter Four included a variety of molecular modelling and virtual screening strategies, including drug similarity screening, docking, virtual screening, and the idea of pharmacophore mapping and pharmacophore-based screening. Chapter Five covered the idea of molecular docking, which is a computer simulation that allows one to predict interactions between two structures. These interactions can be between two proteins or between a ligand (a chemical or medicine) and a protein.

The De novo drug design approach for creating novel lead compounds with desired pharmacological and physiochemical features is summed up in Chapter Six. Additionally, a thorough explanation of the effective method for researching proteinprotein interactions as well as specific details regarding the atomic-level interactions between protein residues are provided in the last book’s chapter.

The goal of this book is to give pupils a lifelong passion and enthusiasm for studying and
developing CADD subjects in a methodical and structured manner.

 Drug Discovery and Development
 Lead Discovery and Analog Based Drug Design
 Quantitative Structure Activity Relationship (QSAR)
 Molecular Modeling and Virtual Screening Techniques
 Molecular Docking
 De novo Drug Design
 Molecular Modeling