5 Fragment based drug design
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Abstract
Rational approaches towards drug development have emerged as one of the most promising ways among the tedious conventional procedures with the aim of redefining the drug discovery process. The need of current medical system is demanding a much precise, faster and reliable approaches in parallel to faster growing technology for development of drugs with more intrinsic action and fewer side effects. Systematic and well-defined diagnostic studies have revealed the specific causes of disease and related targets for drug development. Designing a drug as per the specific target, studying it in-silico prior to its development has been proved as an added benefit to the studies. Many approaches like structure based drug design, fragment based drug design and ligand based drug design are been in practice for the drug discovery and development with the similar fundamental theory. Fragment based drug design utilizes a library of fragments designed specifically for the concerned target and these fragments are studied further before screening with virtual methods as well as with biophysical methods. The process follows a well-defined pathway which moulds a fragment into a perfect drug candidate. In this chapter we have tried to cover all the basic aspects of fragment based drug design and related technologies.
Abstract
Rational approaches towards drug development have emerged as one of the most promising ways among the tedious conventional procedures with the aim of redefining the drug discovery process. The need of current medical system is demanding a much precise, faster and reliable approaches in parallel to faster growing technology for development of drugs with more intrinsic action and fewer side effects. Systematic and well-defined diagnostic studies have revealed the specific causes of disease and related targets for drug development. Designing a drug as per the specific target, studying it in-silico prior to its development has been proved as an added benefit to the studies. Many approaches like structure based drug design, fragment based drug design and ligand based drug design are been in practice for the drug discovery and development with the similar fundamental theory. Fragment based drug design utilizes a library of fragments designed specifically for the concerned target and these fragments are studied further before screening with virtual methods as well as with biophysical methods. The process follows a well-defined pathway which moulds a fragment into a perfect drug candidate. In this chapter we have tried to cover all the basic aspects of fragment based drug design and related technologies.
Chapters in this book
- Frontmatter I
- Contents V
- List of contributing authors XI
- 1 Pharmaceutical interest of in-silico approaches 1
- 2 Novel drug design and bioinformatics: an introduction 15
- 3 In silico drug design: application and success 37
- 4 Protein modeling 85
- 5 Fragment based drug design 101
- 6 An overview of in silico methods used in the design of VEGFR-2 inhibitors as anticancer agents 115
- 7 Molecular docking and MD: mimicking the real biological process 133
- 8 Molecular docking studies of tea (Thea sinensis Linn.) polyphenols inhibition pattern with Rat P-glycoprotein 145
- 9 Statistical methods for in silico tools used for risk assessment and toxicology 157
- 10 Systems biology–the transformative approach to integrate sciences across disciplines 171
- Index 195
Chapters in this book
- Frontmatter I
- Contents V
- List of contributing authors XI
- 1 Pharmaceutical interest of in-silico approaches 1
- 2 Novel drug design and bioinformatics: an introduction 15
- 3 In silico drug design: application and success 37
- 4 Protein modeling 85
- 5 Fragment based drug design 101
- 6 An overview of in silico methods used in the design of VEGFR-2 inhibitors as anticancer agents 115
- 7 Molecular docking and MD: mimicking the real biological process 133
- 8 Molecular docking studies of tea (Thea sinensis Linn.) polyphenols inhibition pattern with Rat P-glycoprotein 145
- 9 Statistical methods for in silico tools used for risk assessment and toxicology 157
- 10 Systems biology–the transformative approach to integrate sciences across disciplines 171
- Index 195
