6 Role of integrated bioinformatics in structure-based drug design
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Biswa Mohan Sahoo
Abstract
Bioinformatics refers to the interdisciplinary approach that involves the application of computational tools to collect, store, analyze, and interpret biochemical and biological information. It combines biology, computer science, mathematics, and statistics to provide a forum for new drug discovery processes. Several studies on genomics and proteomics provide opportunities to design new targets for drug discovery. The interactions of drugs with therapeutic targets are of prime importance for the development of potential drug candidates. Hence, the structure-based drug design is considered as an essential tool for faster and more cost-efficient lead discovery as compared to the traditional method. Further, integrated bioinformatics plays a vital role in accurately identifying potential molecular biomarkers for diagnosis, prognosis, and therapies for several disease conditions. This technique reduces time and cost as compared to the wet-lab-based experimental procedures.
Abstract
Bioinformatics refers to the interdisciplinary approach that involves the application of computational tools to collect, store, analyze, and interpret biochemical and biological information. It combines biology, computer science, mathematics, and statistics to provide a forum for new drug discovery processes. Several studies on genomics and proteomics provide opportunities to design new targets for drug discovery. The interactions of drugs with therapeutic targets are of prime importance for the development of potential drug candidates. Hence, the structure-based drug design is considered as an essential tool for faster and more cost-efficient lead discovery as compared to the traditional method. Further, integrated bioinformatics plays a vital role in accurately identifying potential molecular biomarkers for diagnosis, prognosis, and therapies for several disease conditions. This technique reduces time and cost as compared to the wet-lab-based experimental procedures.
Chapters in this book
- Frontmatter I
- Contents V
- 1 Historical development of computer-aided drug design 1
- 2 Lead-hit-based methods for drug design and ligand identification 23
- 3 Virtual screening tools in ligand and receptor-based drug design 51
- 4 State-of-the-art modeling techniques in performing docking algorithms and scoring 65
- 5 Design of computational chiral compounds for drug discovery and development 81
- 6 Role of integrated bioinformatics in structure-based drug design 91
- 7 Molecular recognizable tools in X-ray crystallography in computer-aided drug design 133
- 8 Design of target hit molecules using molecular dynamic simulations: special key aspects of GROMACS or Role of molecular dynamic simulations in designing a hit molecule for drug discovery 151
- 9 Computational prediction of drug-limited solubility and CYP450-mediated biotransformation 175
- 10 Recent advancement in binding free-energy calculation 211
- 11 Role of structural genomics in drug discovery 243
- 12 Unlocking therapeutic potential: computational approaches for enzyme inhibition discovery 295
- 13 Role of spectroscopy in drug discovery 319
- 14 Computer-aided design of peptidomimetic therapeutics 351
- 15 Developing safer therapeutic agents through toxicity prediction 379
- 16 Identifying prominent molecular targets in the fight against drug resistance 403
- Index 429
Chapters in this book
- Frontmatter I
- Contents V
- 1 Historical development of computer-aided drug design 1
- 2 Lead-hit-based methods for drug design and ligand identification 23
- 3 Virtual screening tools in ligand and receptor-based drug design 51
- 4 State-of-the-art modeling techniques in performing docking algorithms and scoring 65
- 5 Design of computational chiral compounds for drug discovery and development 81
- 6 Role of integrated bioinformatics in structure-based drug design 91
- 7 Molecular recognizable tools in X-ray crystallography in computer-aided drug design 133
- 8 Design of target hit molecules using molecular dynamic simulations: special key aspects of GROMACS or Role of molecular dynamic simulations in designing a hit molecule for drug discovery 151
- 9 Computational prediction of drug-limited solubility and CYP450-mediated biotransformation 175
- 10 Recent advancement in binding free-energy calculation 211
- 11 Role of structural genomics in drug discovery 243
- 12 Unlocking therapeutic potential: computational approaches for enzyme inhibition discovery 295
- 13 Role of spectroscopy in drug discovery 319
- 14 Computer-aided design of peptidomimetic therapeutics 351
- 15 Developing safer therapeutic agents through toxicity prediction 379
- 16 Identifying prominent molecular targets in the fight against drug resistance 403
- Index 429
