Virtual screening : principles, challenges, and practical guidelines /
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| Other Authors: | |
|---|---|
| Format: | Book |
| Language: | English |
| Published: |
Weinheim, Germany :
Wiley-VCH,
[2011]
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| Series: | Methods and principles in medicinal chemistry ;
v. 48. |
| Subjects: |
Table of Contents:
- Pt. 1. Principles
- Virtual screening of cheimcal space : from generic compound collections fo tailored screening libraries
- Preparing and filtering compound databases for virtual and experimental screening
- Ligand-based virtual screening
- The basis for target -based virtual screening protein structures
- Pharmacophore models for virtual screening
- Docking methods for virtual screening : principles and recent advances
- Pt. 2. Challenges
- The challenge of affinity prediction : scoring functions for structure-based virtual screening
- Protein flexibility in structure-based virtual screening : from models to algorithms
- handling protein flxibility in docking and high-throughput docking : from algorithms to applications
- Consideration of water and solvation effects in virtual screening
- Pt. 3. Applications and practical guidelines
- Applied virtual screening : strategies, recommendations, and caveats
- Applications and success stories in virtual screening
- Target-based virtual screening to address protein-protein interfaces
- Fragment-based approaches in virtual screening
- Appendix A. Software overview
- Appendix B. Virtual screening application studies.