Applications of Computational Tools in Drug Design and Development

Your Comprehensive Guide to Computational Tools in Drug Discovery

This book provides a comprehensive overview of the role of computers and computational tools at different stages of drug discovery and development. It is designed to meet the needs of beginners and advanced learners, providing information on the tools, how they work, and their latest applications in drug design, drug delivery, and building network pharmacology models.

Key Features

• Pharmacological Applications: Part I explores the use of computational tools for simulating drug delivery, modeling for formulation design, and utilizing computational fluid dynamics in pharmaceutical processes. It includes specific applications such as die filling, aerosol-based delivery, and inhalation compound development.
• Predictive Modeling: Part II covers various prediction methods for a drug's properties, including solubility, absorption, protein binding, biopermeability, toxicity, and metabolism. It also reviews recent advances in drug-likeness screening and computer-assisted simulation studies.
• Therapeutic Focus: Part III focuses on specific therapeutic areas, examining the design and mechanistic understanding of agents for Alzheimer's, diabetes, atherosclerosis, and epilepsy. It also covers drug repurposing for cancer, strategies for multi-drug-resistant tuberculosis, and the use of network pharmacology for natural products.
• Broad Relevance: This book is a useful reference for researchers, students, and professionals in life sciences, chemistry, pharmaceutics, and bioinformatics.