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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64570# Withdrawn drugs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