Frontmatter

Chapters in this book

1. Frontmatter I
2. Contents V
3. 1 Historical development of computer-aided drug design 1
4. 2 Lead-hit-based methods for drug design and ligand identification 23
5. 3 Virtual screening tools in ligand and receptor-based drug design 51
6. 4 State-of-the-art modeling techniques in performing docking algorithms and scoring 65
7. 5 Design of computational chiral compounds for drug discovery and development 81
8. 6 Role of integrated bioinformatics in structure-based drug design 91
9. 7 Molecular recognizable tools in X-ray crystallography in computer-aided drug design 133
10. 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
11. 9 Computational prediction of drug-limited solubility and CYP450-mediated biotransformation 175
12. 10 Recent advancement in binding free-energy calculation 211
13. 11 Role of structural genomics in drug discovery 243
14. 12 Unlocking therapeutic potential: computational approaches for enzyme inhibition discovery 295
15. 13 Role of spectroscopy in drug discovery 319
16. 14 Computer-aided design of peptidomimetic therapeutics 351
17. 15 Developing safer therapeutic agents through toxicity prediction 379
18. 16 Identifying prominent molecular targets in the fight against drug resistance 403
19. Index 429