Book contents
- Frontmatter
- Contents
- Contributors
- Preface
- DRUG DESIGN
- 1 Progress and issues for computationally guided lead discovery and optimization
- PART I STRUCTURAL BIOLOGY
- PART II COMPUTATIONAL CHEMISTRY METHODOLOGY
- 5 Free-energy calculations in structure-based drug design
- 6 Studies of drug resistance and the dynamic behavior of HIV-1 protease through molecular dynamics simulations
- 7 Docking: a domesday report
- 8 The role of quantum mechanics in structure-based drug design
- 9 Pharmacophore methods
- 10 QSAR in drug discovery
- 11 Predicting ADME properties in drug discovery
- PART III APPLICATIONS TO DRUG DISCOVERY
- Index
- References
7 - Docking: a domesday report
from PART II - COMPUTATIONAL CHEMISTRY METHODOLOGY
Published online by Cambridge University Press: 06 July 2010
- Frontmatter
- Contents
- Contributors
- Preface
- DRUG DESIGN
- 1 Progress and issues for computationally guided lead discovery and optimization
- PART I STRUCTURAL BIOLOGY
- PART II COMPUTATIONAL CHEMISTRY METHODOLOGY
- 5 Free-energy calculations in structure-based drug design
- 6 Studies of drug resistance and the dynamic behavior of HIV-1 protease through molecular dynamics simulations
- 7 Docking: a domesday report
- 8 The role of quantum mechanics in structure-based drug design
- 9 Pharmacophore methods
- 10 QSAR in drug discovery
- 11 Predicting ADME properties in drug discovery
- PART III APPLICATIONS TO DRUG DISCOVERY
- Index
- References
Summary
In 1085, most likely from a desire to audit his tax revenues, William the Conqueror commissioned a survey of the land and resources of the country over which he reigned. The results of that survey come down to us in two tomes, the Little Domesday and the Great Domesday, in which were recorded voluminous amounts of data concerning the land, people, buildings, and chattel throughout England. By no means was this a complete record; large swathes of urban England – London, for example – were not included, nor was there any census of church personnel or property. The Little and Great Domesday books accordingly are an odd mix of completeness and incompleteness, leaving out such large parts of English society yet cataloguing to an excruciating level of detail within the areas surveyed.
Similarly, this chapter is a complete yet incomplete survey of the docking and scoring landscape. We do not review the general principles of docking technologies; a sufficient number of such reviews have been published in peer-reviewed journals alone. Nor do we evaluate the state of the art for docking programs and scoring functions; a number of well-regarded and careful evaluations describe the current capabilities and limitations of the technology. Instead, under “Comments on the Theory of Docking” we will make explicit the connections between docking and a theory of noncovalent association.
- Type
- Chapter
- Information
- Drug DesignStructure- and Ligand-Based Approaches, pp. 98 - 119Publisher: Cambridge University PressPrint publication year: 2010
References
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