7 Molecular recognizable tools in X-ray crystallography in computer-aided drug design
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Vipul Kumar
Abstract
Many computational techniques have been employed to facilitate the process of drug discovery. Various in silico techniques are efficiently supporting the pharmaceutical industry to launch new drug molecules in the current era. Although many in silico approaches are playing vital role in the process of drug discovery, some molecular recognizable tools like X-ray crystallography are providing pivotal platforms in computer-aided drug design (CADD) and drug discovery. X-ray crystallography plays a significant role in the area of CADD through its invaluable contributions of the structural underpinnings of protein-ligand interactions. This chapter focuses on the molecular recognizable tools employed in X-ray crystallography for CADD.
Abstract
Many computational techniques have been employed to facilitate the process of drug discovery. Various in silico techniques are efficiently supporting the pharmaceutical industry to launch new drug molecules in the current era. Although many in silico approaches are playing vital role in the process of drug discovery, some molecular recognizable tools like X-ray crystallography are providing pivotal platforms in computer-aided drug design (CADD) and drug discovery. X-ray crystallography plays a significant role in the area of CADD through its invaluable contributions of the structural underpinnings of protein-ligand interactions. This chapter focuses on the molecular recognizable tools employed in X-ray crystallography for CADD.
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
