ebi drugportal 2
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Two Solitudes
B
ioinformatics
Ch
eminformatics
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DrugBank Version 2.5
www.drugbank.ca
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DrugCards & Links
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DrugBank A freely accessible, web-enabled, fully
queryable database that links drug
structure/activity data with protein
structure/function/sequence data
Brings well-developed bioinformatics
concepts of search and comparison to
medicinal chemistry
Links bionformatics, cheminformatics,
proteomics & drug discovery together
Updated semi-annually (Jan. 1 and July 1)
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Whats New in
DrugBank2.5?
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DrugBank by the Numbers
517948973909# Total drugs
505147743796# Total Small Molecule drugs
324331162894# Experimental drugs
1881880# Illicit drugs
64570# Withdrawn drugs
716961# Nutraceutical drugs
128123113# Biotech drugs
14851344841# FDA-Approved smallmolecule drugs
V 2.5V 2.0V 1.0Category
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DrugBank by the Numbers
16128# Search Types
456630372133# All Drug Targets (non-redundant)
16781565524# Approved Drug Targets (non-red)
10900# SNP-Drug Interactions
14,11513,2420# Drug-Drug Interactions
7187140# Food-Drug Interactions
11010888# Data Fields
29,14328,44718,304# Names/Brand Names/Synonyms
V 2.5V 2.0V 1.0Category
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A New Look
Old NewCleaner look
Pull-down menus
More choices, more colour
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Better Browsing
Old NewCleaner look
One-button sort/select
More choices, More robust
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Smarter Searching
Old NewFaster, Simpler
Handles mis-spellings better
Word highlighting
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Better TextQuery Tool
Old NewFaster, simpler interface
More options, w/examples
Field selection
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Improved Data Extractor
Old NewFaster, simpler interface
More field choices
More robust, easier maintenance
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Improved Structure Querying
Old NewMore robust, more options
Allows SMILE pasting directly
Single step, ChemAxon applet
Multi-step process
Inconsistent results
Few matching options
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Links to Other Databases
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Whats Coming in
DrugBank3?
(Release date: Jan. 2009)
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Pathways & Pathway Tools
Hyperlinks to proteins, drugs, metabolites
Browsable and searchable interface
(using PathBrowse tools)
Identification of agonists & antagonists
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More Detailed Chemical
Classification
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Derived Chemical Parameters
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Better Links to Related DBs
http://www.foodbs.org/foodb http://www.hmdb.ca
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Other Small Molecule DBs
M mM M nM pM fM
Endogenous metabolites
Drugs
Food additives
Drug metabolites
Toxins/Env. Chemicals
HMDB
DrugBank
FooDB
DrugMet
ToxDB
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Whats (Still) Missing?
Defined/better disease ontology
(Better) supporting data on drug/drug target
interactions
INDs and their phases Finer drug categories/classifications
Salt forms of drugs
Derived data (rule of 5, rotatable bonds)
Spectra (NMR/MS)
Better structure searching tools
Pathways, pathways, pathways
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Acknowledgements
Craig Knox
Roman Eisner
Dean Cheng
Russ Greiner An Chi Guo
Savita Shrivastava
Nelson Young
Dan Tzur Leslie Jia
David Arndt
Ian Forsythe
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