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.