Chapter 6 Computer-aided drug design and drug discovery
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Meenakshi Rajpoot
Abstract
One of the most important processes in the pharmaceutical business is drug discovery, and computational drug discovery is a significant technique for speeding up and minimizing the cost of the development process. Virtual screening, homology modeling, molecular docking, molecular dynamics simulations, and pharmacophore modeling are examples of computational technologies that can greatly reduce the time and cost of drug development. Large libraries of compounds are being screened and synthesized in a short amount of time due to the rapid development of combinatorial chemistry and high-throughput screening techniques, consequently speeding up the drug discovery process. Furthermore, as our understanding of three-dimensional biological structures has evolved, so have our computational capabilities, allowing us to employ computer-assisted techniques effectively at various stages of the drug development process. This chapter provides an overview of these critical computational methodologies, platforms, and their effective application in the creation of new drugs. Here, we discuss structure-based, ligand-based, and sequence-based drug discovery methods.
Abstract
One of the most important processes in the pharmaceutical business is drug discovery, and computational drug discovery is a significant technique for speeding up and minimizing the cost of the development process. Virtual screening, homology modeling, molecular docking, molecular dynamics simulations, and pharmacophore modeling are examples of computational technologies that can greatly reduce the time and cost of drug development. Large libraries of compounds are being screened and synthesized in a short amount of time due to the rapid development of combinatorial chemistry and high-throughput screening techniques, consequently speeding up the drug discovery process. Furthermore, as our understanding of three-dimensional biological structures has evolved, so have our computational capabilities, allowing us to employ computer-assisted techniques effectively at various stages of the drug development process. This chapter provides an overview of these critical computational methodologies, platforms, and their effective application in the creation of new drugs. Here, we discuss structure-based, ligand-based, and sequence-based drug discovery methods.
Kapitel in diesem Buch
- Frontmatter I
- Contents V
- Contributors VII
- Chapter 1 Introduction to bioinformatics 1
- Chapter 2 Biological databases and bioinformatics tools 13
- Chapter 3 Fundamentals of bioinformatics 41
- Chapter 4 Tools used in sequence alignment 61
- Chapter 5 Recent advances in the discovery of drug molecules: trends, scope, and relevance 83
- Chapter 6 Computer-aided drug design and drug discovery 103
- Chapter 7 Immunoinformatics: computational keys to immune system secrets 123
- Chapter 8 Phylogenetic analysis 141
- Chapter 9 Basic structure of proteins: current paradigms, trends, and perspective 151
- Index 171
Kapitel in diesem Buch
- Frontmatter I
- Contents V
- Contributors VII
- Chapter 1 Introduction to bioinformatics 1
- Chapter 2 Biological databases and bioinformatics tools 13
- Chapter 3 Fundamentals of bioinformatics 41
- Chapter 4 Tools used in sequence alignment 61
- Chapter 5 Recent advances in the discovery of drug molecules: trends, scope, and relevance 83
- Chapter 6 Computer-aided drug design and drug discovery 103
- Chapter 7 Immunoinformatics: computational keys to immune system secrets 123
- Chapter 8 Phylogenetic analysis 141
- Chapter 9 Basic structure of proteins: current paradigms, trends, and perspective 151
- Index 171
