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Introduction

Computer-aided drug design (CADD) is a powerful tool that has revolutionized the drug discovery process by utilizing computational techniques to identify and optimize potential drug candidates. One of the key approaches used in CADD is structure-based drug design, which involves the study of the three-dimensional structure of biological targets and the interactions between these targets and potential drug molecules. By understanding these interactions at a molecular level, researchers can design more effective and specific drugs with fewer side effects.

This thesis aims to explore the principles and applications of structure-based drug design in the context of CADD. The research will focus on the use of computational tools and techniques to accelerate the drug discovery process and improve the efficiency of drug development.

Chapter 1: Introduction
1.1 Introduction
1.2 Background of Study
1.3 Problem Statement
1.4 Objective of Study
1.5 Limitation of Study
1.6 Scope of Study
1.7 Significance of Study
1.8 Structure of the Thesis
1.9 Definition of Terms

Chapter 2: Literature Review
2.1 Overview of Computer-Aided Drug Design
2.2 Principles of Structure-Based Drug Design
2.3 Applications of CADD in Drug Discovery
2.4 Challenges in CADD
2.5 Computational Tools and Techniques
2.6 Case Studies in Structure-Based Drug Design
2.7 Current Trends in CADD
2.8 Future Directions in Drug Discovery
2.9 Comparison with Other Drug Design Approaches
2.10 Summary of Literature Review

Chapter 3: Research Methodology
3.1 Research Design
3.2 Data Collection Methods
3.3 Data Analysis Techniques
3.4 Computational Tools Used
3.5 Molecular Modeling Techniques
3.6 Validation Methods
3.7 Case Study Selection
3.8 Ethical Considerations

Chapter 4: Discussion of Findings
4.1 Molecular Docking Studies
4.2 Pharmacophore Modeling
4.3 Virtual Screening Methods
4.4 Drug Repurposing Strategies
4.5 Lead Optimization Techniques
4.6 Structure-Activity Relationship Analysis
4.7 Drug-Target Interaction Studies
4.8 Validation of Results
4.9 Comparison with Experimental Data
4.10 Implications for Drug Discovery

Chapter 5: Conclusion and Summary
5.1 Summary of Findings
5.2 Contributions to the Field
5.3 Limitations of the Study
5.4 Future Research Directions
5.5 Conclusion

Thesis Overview

Computer-aided drug design (CADD) has emerged as a powerful approach in drug discovery, leveraging computational methods to expedite the identification and optimization of potential drug candidates. Within CADD, structure-based drug design plays a pivotal role in understanding the molecular interactions between drug molecules and biological targets, thereby enabling the rational design of more potent and selective drugs.

This thesis delves into the realm of CADD, with a specific focus on structure-based drug design. The introductory chapter sets the stage by providing a comprehensive overview of the research, outlining the background, problem statement, objectives, limitations, scope, significance, structure, and key terms associated with the study.

The subsequent literature review chapter delves into the foundational principles of CADD and structure-based drug design, exploring their applications, challenges, computational tools, case studies, trends, and future prospects. This chapter serves as a thorough grounding in the theoretical aspects of CADD.

Moving onto the research methodology chapter, the thesis outlines the research design, data collection and analysis methods, computational tools, molecular modeling techniques, validation approaches, case study selection, and ethical considerations that guide the study.

The discussion of findings chapter provides a detailed analysis of the results obtained through molecular docking studies, pharmacophore modeling, virtual screening, drug repurposing, lead optimization, structure-activity relationship analysis, drug-target interaction studies, result validation, comparison with experimental data, and implications for drug discovery.

Finally, the conclusion and summary chapter compiles the key findings, contributions to the field, limitations, future research directions, and concludes the thesis with a reflection on the significance of the study in advancing the field of CADD and structure-based drug design.

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