| Description |
1 online resource (348 p.) |
| Series |
Methods and Principles in Medicinal Chemistry Series |
|
Methods and Principles in Medicinal Chemistry Series
|
| Contents |
Cover -- Title Page -- Copyright -- Contents -- Series Editors Preface -- Raimund Mannhold - A Personal Obituary from the Series Editors -- A Personal Foreword -- Chapter 1 Open Access Databases and Datasets for Computer-Aided Drug Design. A Short List Used in the Molecular Modelling Group of the SIB -- References -- Part I Small Molecules -- Chapter 2 PubChem: A Large-Scale Public Chemical Database for Drug Discovery -- 2.1 Introduction -- 2.2 Data Content and Organization -- 2.3 Tools and Services -- 2.3.1 PubChem Search -- 2.3.2 Summary Pages -- 2.3.3 Literature Knowledge Panel |
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2.3.4 2D and 3D Neighbors -- 2.3.5 Classification Browser -- 2.3.6 Identifier Exchange Service -- 2.3.7 Programmatic Access -- 2.3.8 PubChem FTP Site and PubChemRDF -- 2.4 Drug- and Lead-Likeness of PubChem Compounds -- 2.5 Bioactivity Data in PubChem -- 2.6 Comparison with Other Databases -- 2.7 Use of PubChem Data for Drug Discovery -- 2.8 Summary -- Acknowledgments -- References -- Chapter 3 DrugBank Online: A How-to Guide -- 3.1 Introduction -- 3.2 DrugBank -- 3.2.1 Overview of DrugBank -- 3.2.2 DrugBank Datasets -- 3.2.2.1 Drug Cards: An Overview and Navigation Guide |
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3.2.2.2 Identification -- 3.2.2.3 Pharmacology -- 3.2.2.4 Categories -- 3.2.2.5 Properties -- 3.2.2.6 Targets, Enzymes, Carriers, and Transporters -- 3.2.2.7 References -- 3.3 Protocols -- 3.3.1 General Workflows -- 3.3.1.1 Using DrugBank Online's Search Functionality -- 3.3.1.2 Using DrugBank Online's Advanced Search Functionality -- 3.3.1.3 Browsing Drugs Using DrugBank Online's Drug Categories -- 3.3.2 Identifying Chemicals and Relevant Sequences -- 3.3.2.1 Searching Using Chemical Structure Search -- 3.3.2.2 Using Sequence Search to Find Similar Targets |
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3.3.3 Extracting DrugBank Datasets for ML -- 3.4 Research Using DrugBank -- 3.5 Discussion and Conclusions -- References -- Chapter 4 Bioisosteric Replacement for Drug Discovery Supported by the SwissBioisostere Database -- 4.1 Introduction -- 4.1.1 Concept of Isosterism and Bioisosterism -- 4.1.2 Classical vs. Non-classical Bioisostere and Further Molecular Replacements -- 4.1.3 Bioisosteric Replacement in Drug Discovery -- 4.2 Construction and Dissemination of SwissBioisostere -- 4.2.1 Intention and Requirements -- 4.2.2 Bioactivity Data -- 4.2.3 Nonsupervised Matched Molecular Pair Analysis |
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4.2.4 Database -- 4.2.5 Web Interface -- 4.3 Content of SwissBioisostere -- 4.3.1 Global Content -- 4.3.2 Biological and Chemical Contexts -- 4.3.3 Fragment Shape Diversity -- 4.4 Usage of SwissBioisostere -- 4.4.1 Website Usage -- 4.4.2 Most Frequent Requests -- 4.4.3 Examples Related to Drug Discovery -- 4.4.3.1 Use Cases -- 4.4.3.2 Replacing Unwanted Chemical Groups -- 4.4.3.3 Optimization of Passive Absorption and Blood-Brain Barrier Diffusion -- 4.4.3.4 Reduction of Flexibility -- 4.4.3.5 Reduction of Aromaticity/Escape from Flatland -- 4.5 Conclusive Remarks -- Acknowledgment -- References |
| Notes |
Description based upon print version of record |
|
Part II Macromolecular Targets and Diseases |
| Form |
Electronic book
|
| Author |
Przewosny, Michael
|
|
Zoete, Vincent
|
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Mannhold, Raimund
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Buschmann, Helmut
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Holenz, Jörg
|
| ISBN |
9783527830473 |
|
3527830472 |
|
