Computational Drug Discovery
eBook - ePub

Computational Drug Discovery

Molecular Simulation for Medicinal Chemistry

  1. 439 pages
  2. English
  3. ePUB (mobile friendly)
  4. Available on iOS & Android
eBook - ePub

Computational Drug Discovery

Molecular Simulation for Medicinal Chemistry

About this book

Computational methods and understanding computational models are important in modern drug discovery. The book focuses on computational approaches that can improve the development of in silico methodologies. It includes lead hit methods, docking algorithms, computational chiral compounds, structure-based drug design, GROMACS and NAMD, structural genomics, toxicity prediction, enzyme inhibitors and peptidomimetic therapeutics

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Yes, you can access Computational Drug Discovery by Pooja A. Chawla,Dilpreet Singh,Kamal Dua,Muralikrishnan Dhanasekaran,Viney Chawla in PDF and/or ePUB format, as well as other popular books in Computer Science & Artificial Intelligence (AI) & Semantics. We have over one million books available in our catalogue for you to explore.

Table of contents

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