Drug Bank: An Update-Resource for in Silico Drug Discovery
S. M. Zahid Hosen*, Dibyajyoti Saha,
Raju
Dash, Talha Bin Emran,
Asraful Alam, Md. Junaid
Department
of Pharmacy, BGC Trust University Bangladesh, Chittagong.
ABSTRACT:
Drug Bank plays a vital role
in the research of bioinformatics/chemo informatics. Drug bank is a richly
annotated resource that combines detailed drug data with comprehensive drug
target and drug action information. Since its first release in the 2006, Drug Bank
has been widely used to facilitate, in silico
drug target discovery, drug design, drug docking or screening, drug
metabolism prediction, drug interaction prediction and general pharmacological
education. First drug bank was released in 2006 with version 1.0. Now it is
successfully updated by the releasing of 2.0, 2.5 and 3.0 version.
First released in 2006, Drug Bank has become widely used by pharmacists,
medicinal chemists, pharmaceutical researchers, clinicians, educators and the
general public . The database contains 6707 drug
entries including 1436 FDA-approved small molecule drugs, 134 FDA-approved
biotech (protein/peptide) drugs, 83 nutraceuticals
and 5086 experimental drugs. Additionally, 4228 non-redundant protein (i.e.
drug target/enzyme/transporter/carrier) sequences are linked to these drug
entries. Each DrugCard entry contains more than 150
data fields with half of the information being devoted to drug/chemical data
and the other half devoted to drug target or protein data. Since its last
update in 2008, DrugBank has been greatly expanded
through the addition of new drugs, new targets and the inclusion of more than
40 new data fields per drug entry (a 40% increase in data ‘depth’). These data
field additions include illustrated drug-action pathways, drug transporter
data, drug metabolite data, pharmacogenomic data,
adverse drug response data, ADMET data, pharmacokinetic data, computed property
data and chemical classification data. Drug Bank 3.0 also offers expanded
database links, improved search tools for drug–drug and food–drug interaction,
new resources for querying and viewing drug pathways and hundreds of new drug
entries with detailed patent, pricing and manufacturer data. These additions
have been complemented by enhancements to the quality and quantity of existing
data, particularly with regard to drug target, drug description and drug action
data. Drug Bank 3.0 represents the result of 2 years of manual annotation work
aimed at making the database much more useful for a wide range of ‘Omics’ (i.e. pharmacogenomic, pharmacoproteomic, pharmacometabolomic
and even pharmacoeconomic) applications.
KEYWORDS: Drug Bank,
Database, In silico drug discovery.
INTRODUCTION:
In the past, most of our
knowledge about drugs, drugs mechanisms and drug receptors could fit in a few
encyclopedic books and a couple dozen schematic figures1. Over the
past 5 years this situation has changed quite dramatically. Now most drug and
drug target data is freely available over the internet1. There are
essentially two kinds of online drug resources: 1) clinically oriented drug
“encyclopedias” and 2) chemically drug databases. Examples of some of better
clinically oriented drug resources include
PharmGKB (1) and Rx List (2. These knowledge bases tend to offer very detailed
clinical information about selected drugs (their pharmacology, metabolism and
indications) with their data content being targeted more towards pharmacists,
physicians or consumers) 2. The first on-line database to break the
commercial ‘stranglehold’ on drug information was the Therapeutic Target
Database (TTD), which was released in 2002 and then updated in 2010 (1). Over
the years, other drug-specific databases have emerged, including PDTD (2),
STITCH (3), SuperTarget (4) and the Druggable Genome database (5). These databases provide
synoptic data on drugs and their primary or putative drug targets. Since the
appearance of these drug/drug–target databases, other kinds of drug resources
have emerged including PharmGKB (6), which
specializes in pharmacogenetic and pharmacogenomics data, RxList
(www.rxlist.com) and DailyMed (7), which provide
electronic versions of the FDA’s drug-product data sheets, ChEMBL
(www.ebi.ac.uk/chembl) which provides data on drug-like compounds and Binding DB
(8), which contains quantitative drug-binding constant data. The growing
appetite for web-accessible drug data has also led PubChem
(7), KEGG (9), ChEBI (10) and ChemSpider
(11) to add drugs and drug information to their usual offerings. All of these
databases are outstanding resources, but as a general rule, most of them are
quite ‘lightly’ annotated with only 10–15 data fields per drug entry. In
contrast to most other open-access drug databases, DrugBank
(12) is a ‘richly’ annotated resource. The first version of DrugBank
(released in 2006) contained nearly 90 data fields per drug entry, with
detailed information on the nomenclature, ontology, chemistry, structure,
function, action, pharmacology, pharmacokinetics, metabolism and pharmaceutical
properties of both drugs and drug targets. Much of this data was acquired
through primary literature sources, checked by experts, edited and entered
manually. The richness, uniqueness and quality of the data in DrugBank has clearly hit a nerve
with the research community. It is widely cited (more than 400 citations),
integrated into many international databases (more than 20) and heavily used
(more than 4 million page visits/year) by pharmacists, physicians, researchers,
educators and the general public.
In an effort to keep up with
the growing applications and far-ranging requests for this particular database,
an updated version (DrugBank 2.0) was released in
2008 (13). Since then, the amount of easily accessible or predictable knowledge
on drugs has grown considerably. So too has the number of requests, suggested
improvements and calls for additional kinds of data to appear in DrugBank. Based on this user feedback we have spent the
past 2 years enhancing both the quantity and quality of Drug Bank’s content. We
have also added to or improved upon a number of Drug Bank’s querying and search
functions. The net result is a 40% increase in the number of data fields for
each drug entry, a considerable expansion (>50%) in the number of
drug–protein and food–drug interactions, a massive increase in the information
on drug metabolites, drug ADMET (absorption, distribution, metabolism,
excretion, toxicology) data and the addition of hundreds of colorful,
interactive, hand-drawn drug-action pathway diagrams. With these enhancements,
we believe DrugBank has become a much more
comprehensive and accessible drug information resource. It has also become
significantly more useful for a wide range of ‘omics’
(i.e. pharmacogenomic, pharmacoproteomic,
pharmacometabolomic,
pharmacoeconomic)
applications. A more detailed description of DrugBank
follows 1
Expanded database size
and coverage
First release of drug bank
1.0 consist of 4100 drug entries, corresponding to >12 000 different trade
names and synonyms[David S. W et al.]
compared to the Drug Bank 2.0 has detailed information on 1467 FDA-approved
drugs corresponding to 28 447 brand names and synonyms[David S. W et al.]. This represents an expansion of
nearly 60% over what was previously contained in the database and it has been
increased now about 13% in the version 3.0 1.
In first release , DrugBank is divided into four major categories: (i) FDA-approved small molecule drugs (>700 entries),
(ii) FDA-approved biotech (protein/peptide) drugs (>100 entries), (iii) nutraceuticals or micronutrients such as vitamins and
metabolites (>60 entries) and (iv) experimental drugs, including unapproved
drugs, de-listed drugs, illicit drugs, enzyme inhibitors and potential toxins
(3200 entries) These individual ‘Drug Types’ are also bundled into two larger
categories including all FDA drugs (Approved Drugs) and All Compounds
(Experimental + FDA + nutraceuticals). Drug Bank’s
coverage for non-trivial FDA-approved drugs is ~80% complete. In addition,
>14 000 protein (i.e. drug target) sequences are linked to these drug entries[3]. In 2.0 ,It consisted of 123 biotech (peptide or
protein) drugs and 69 nutraceuticals (nutritional
supplements), which corresponds to an increase of 10% over what was in the
previous DrugBank release 2 and now it has
been increased about 12% in 3.0 1. While many of these additions
represent newly approved drugs (about 50 new drugs are approved each year), a
number of these new entries are little known, hard-to-find or infrequently
prescribed drugs that are not contained in most drug databases in these
release. About 6% increased in the number FDA approve small molecule drugs. For
the best knowledge about, DrugBank now contains all
(or almost all) drugs that have been approved in North America, Europe and
Asia. In addition, Drug Bank’s collection of experimental or unapproved drugs
(or drug-like) compounds, which is primarily derived from the PDB's Ligand database, has expanded to include 3116 compounds,
compared to 2896 compounds in the first release. Two new categories was also
added in these version (i) Withdrawn drugs (withdrawn
from the market due to safety concerns and (ii) Illicit drugs (that are legally
banned or selectively banned in most developed nations
Table-1: comparison between the coverage
in Drug Bank 1.0, 2.0, 2.5[David S. W], 3.01
|
Category |
1.0 |
2.0 |
2.5 |
3.0 |
Updated |
|
FDA-approved small molecule drugs |
841 |
1344 |
1485 |
1424 |
1436 |
|
Biotech |
113 |
123 |
128 |
134 |
00 |
|
No.of nutrcetical drugs |
61 |
69 |
71 |
83 |
00 |
|
With drawn drugs |
0 |
57 |
64 |
69 |
00 |
|
No.of illicit
drug |
0 |
188 |
188 |
188 |
00 |
|
No of experimental drug |
2894 |
3116 |
3243 |
5210 |
5806 |
|
Total small molecule drug |
3796 |
4774 |
5051 |
6684 |
6573 |
|
total drugs |
3909 |
4897 |
5179 |
6816 |
6707 |
|
No. of data field |
88 |
108 |
110 |
148 |
…………. |
|
No of search Types |
8 |
12 |
16 |
16 |
…………. |
|
No. of SNF associated drugs effect |
0 |
0 |
109 |
113 |
…………. |
|
No. of drug food interactions |
0 |
714 |
718 |
1039 |
………… |
|
No. of drug drug
interaction |
0 |
13,242 |
14,115 |
13795 |
………… |
|
No.of name
/brands/synonyms |
18,304 |
28,447 |
29,143 |
37171 |
………… |
|
Approved Drug Targets (non-red) |
524 |
1565 |
1678 |
1768 |
……….. |
|
All Drug Targets (non-redundant) |
2133 |
3037 |
4566 |
4326 |
………... |
The number of drugs in the
‘Withdrawn’ category is 57 and it has been increased in 69, while the number of
drugs in the ‘Illicit’ category is 188 which is not
changed then previous.
A significant increase in
the number (and coverage) of identified drug targets in DrugBank
has been achieved for this release of DrugBank, with
1565 non-redundant protein/DNA targets being identified for FDA-approved drugs
compared to 524 non-redundant targets identified in release 1.0.
All of these newly
identified protein targets are fully referenced to an average of four PubMed citations each3.As can be seen from this
table, going from version 2.0 to 3.0, there has been a 40% increase in the
number of data fields for each drug entry. Likewise there has been a 130%
increase in the number of computed structure parameters, an 80% increase in the
number of external database links, a 67% increase in the number of experimental
drugs, a 46% increase in the number of food–drug interactions, a 42% increase
in the total number of drug targets, a 20% increase in the number possible DrugBank
queries 1 .
Data field addition
DrugBank is a dual purpose bioinformatics–cheminformatics
database with a strong focus on quantitative, analytic or molecular-scale
information about both drugs and drug targets. In many respects it combines the
data-rich molecular biology content normally found in curated
sequence databases such as Swiss-Prot and UniProt (6)
with the equally rich data found in medicinal chemistry textbooks and chemical
reference handbooks. The drugbank 1.0 contains , more
complete information about the numbers of drugs, drug targets and non-redundant
drug targets (including their sequences) is available in the DrugBank ‘download’ page. The entire database, including
text, sequence, structure and image data occupies
nearly 16 gigabytes of data—most of which can be freely downloaded. DrugBank is a fully searchable web-enabled resource with
many built-in tools and features for viewing, sorting and extracting drug or
drug target data. Detailed instructions on where to locate and how to use these
browsing/search tools are provided on the DrugBank
homepage. As with any web enabled database, DrugBank
supports standard text queries (through the text search box located on the home
page). It also offers general database browsing using the ‘Browse’ and ‘PharmaBrowse’ buttons located at the top of each DrugBank page. To facilitate general browsing, DrugBank is divided into synoptic summary tables which, in
turn, are linked to more detailed ‘Drug Cards’—in analogy to the very
successful Gene Cards concept (7). All of Drug Bank’s summary tables can be
rapidly browsed, sorted or reformatted (using up to six different criteria) in
a manner similar to the way PubMed abstracts may be
viewed. Clicking on the DrugCard button found in the
leftmost column of any given DrugBank summary table
opens a webpage describing the drug of interest in much greater detail. Each DrugCard entry contains >80 data fields with half of the
information being devoted to drug/chemical data and the other half devoted to
drug target or protein data 4 .By the release of drug bank 2.0, the
data fields had been increased in number 107 which are shown below in table
2.0. Addition of these values in 2.0 , along with the
structural and physico-chemical data in DrugBank, are particularly useful for computational ADMET
(Absorption, Distribution, Metabolism, Excretion and Toxicity) prediction.
Additionally, 714 food–drug interactions and 13 242 drug–drug interactions were
compiled (through a variety of web and textbook resources), checked by an
accredited pharmacist and entered manually.
This interaction information
is particularly useful for physicians, pharmacists and patients. However, it is
also of increasing interest to those involved in pharmacogenomics
and nutrigenomics[2]. Earlier version of drugbank
3.0 has been characterized by a significant increase in the number of new data
fields compared to the previous release.
Table- 2: summary of data
field additions in version 1.0, 2.0, 3.0.
|
Version
1.0 |
Version
2.0 |
Version
3.0 |
|
Generic
name |
a
primary accession number |
Chemical
kingdom |
|
Brand
name(s)/synonyms |
a
secondary accession number |
Chemical
class |
|
IUPAC
name |
drug
synonyms |
Drug
manufacturers |
|
Chemical
structure/sequence |
a
compound description |
Drug
packagers |
|
Chemical
formula |
drug
brand names |
Drug
prices |
|
PubChem/KEGG/ChEBI Links |
Swiss
Prot name (if the drug is a peptide/protein drug); |
Original
patent date and number |
|
Swiss-Prot/GenBank Links |
monoisotopic molecular
weight |
Last
patent expiry date |
|
FDA/MSDS/RxList Links |
isomeric
SMILES string |
Last
patent number |
|
Molecular
weight |
water
solubility predicted via ALOGPS |
MMCD
link |
|
Melting
point |
LogP predicted via
ALOGPS |
ChemSpider ID and link |
|
Water
solubility |
CACO
permeability |
NDC
ID and link |
|
pKa or pI |
experimental
water solubility (LogS); |
DailyMed link |
|
LogP or hydrophobicity |
drug–drug
interactions |
Drugs.com
link |
|
NMR/MS
spectra |
food–drug
interactions |
OMIM
link |
|
MOL/SDF/PDF
text files |
HumanProtein Reference
Database ID; |
CDPD
link |
|
MOL/PDB
image files |
HGNC
ID; |
TTD
link |
|
SMILES
string |
HGNC
ID; |
STITCH
link |
|
Indication |
GeneAtlas ID |
BindingDB link |
|
Pharmacology |
GeneCards ID |
ChEMBL link |
|
Mechanism
of action |
|
Drug
pathway |
|
Biotransformation/absorption |
|
Drug
pathway SMPDB ID |
|
Patient/physician
information |
|
Target
actions (antagonist, agonist) |
|
Metabolizing
enzymes |
|
Target
priority |
|
|
|
Target
pharmacological effect (known/unknown/none) |
|
|
|
Enzyme
actions (inhibitor, inducer, substrate) |
|
|
|
Drug
metabolite structure |
|
|
|
Drug
metabolite name |
|
|
|
Drug
metabolite HMDB ID |
|
|
|
Drug
metabolite reaction type (e.g. oxidation) |
|
|
|
Reaction
Km value and Vmax value |
|
|
|
Metabolizing
enzyme references and priority |
|
|
|
Drug
transporter name ,Drug transporter actions (substrate, inhibitor, inducer) |
|
|
|
Route
of elimination |
|
|
|
Volume
of distribution |
|
|
|
Clearance |
Going from version 2.0 to
3.0, there has been a substantial increase in the number of data fields (going
from 108 to 148). Many of these data field additions were the results of
specific requests by DrugBank users or arose through
consultation with members of the pharmaceutical research community. DrugBank 3.0 now includes drug pathway diagrams, drug
transporter information, drug carrier information, drug metabolite data, drug
metabolizing enzyme data, QSAR data, chemical classification data,
SNP-associated drug effects (available through the GenoBrowse
link) and drug patent/pricing/ manufacturer data listing of the new data fields
appearing in DrugBank 3.0.The five areas where most
of the new data has been added relate to: (i) pharmacometabolomics; (ii) pharmacoproteomics;
(iii) pharmacogenomics; (iv) pharmacoeconomics
and (v) computed structure features 3 .
EXPANDED DATABASE
LINKAGES
Because DrugBank
was designed to cover a broad spectrum of scientific disciplines it has always
been extensively linked to many external databases. For instance, version 2.0
of DrugBank contained up to 18 database hyperlinks in
every DrugCard entry, including links to KEGG (9), PubChem (7), ChEBI (10), PharmGKB (6), PDB (18), GenBank
(19), DIN, RxList, PDRhealth,
Wikipedia, ATC, UniProt (16), Pfam
(20), dbSNP (17), GeneCards
(21), GenAtlas (22), HGNC and PubMed[David S. W et al.]. DrugBank
3.0 now contains an average of 31 hyperlinks per DrugCard.
These new links include numerous compound-specific, spectral, pathway and
disease databases such as ChemSpider (11), HMDB (14),
MMCD (23), SMPDB (15) and OMIM (24). It had been also added new links to
several dedicated drug and pharmaceutical databases [DailyMed
(7), Drugs.com, the National Drug Code identifier database and the Canadian
Drug Product Database] as well as a number of drug target databases, such as
the Therapeutic Target Database (TTD), STITCH (4), BindingDB
(8) and ChEMBL. These DrugCard
hyperlinks are also complemented with a comprehensive list of links in the
‘About’ section of DrugBank. In addition to these
external database links, DrugBank has been
reciprocally linked to several major resources including Wikipedia, UniProt (16), BioMOBY (25), PubChem (7), KEGG (9), PharmGKB
(6), Drugs.com and ChemSpider (11) 1 .
Querying and viewing capability
DrugBank is a fully searchable web-enabled resource with many
built-in tools and features for viewing, sorting and extracting drug or drug
target data. Detailed instructions on where to locate and how to use these
browsing/search tools are provided on the DrugBank
homepage. As with any webenabled database, DrugBank supports standard text queries (through the text
search box located on the home page).
Drugbank 1.0, In addition to providing comprehensive numeric,
sequence and textual data, each DrugCard also
contains hyperlinks to other databases, abstracts, digital images and
interactive applets for viewing molecular structures. In addition to the
general browsing features, DrugBank also provides a
more specialized ‘PharmBrowse’ feature. This is
designed for pharmacists, physicians and medicinal chemists who tend to think
of drugs in clusters of indications or drug classes. A key distinguishing
feature of DrugBank from other online drug resources
is its extensive support for higher level database searching and selecting
functions. In addition to the data viewing and sorting features already
described, DrugBank also offers a local BLAST (8)
search that supports both single and multiple sequence queries, a boolean text search [using GLIMPSE; (9), a chemical
structure search utility and a relational data extraction tool (10). These can
all be accessed via the database navigation bar located at the top of every DrugBank page. The BLAST search (SeqSearch)
is particularly useful as it can potentially allow users to quickly and simply
identify drug leads from newly sequenced pathogens. Specifically, a new
sequence, a group of sequences or even an entire proteome can be searched
against Drug Bank’s database of known drug target sequences by pasting the
FASTA formatted sequence (or sequences) into the SeqSearch
query box and pressing the ‘submit’ button. A significant hit reveals, through
the associated DrugCard hyperlink, the name(s) or
chemical structure(s) of potential drug leads that may act on that query
protein (or proteome). Drug Bank’s structure similarity search tool (ChemQuery) can be used in a similar manner to its sequence
search tools. Users may sketch (through ACD’s freely available chemical
sketching applet) or paste a SMILES string (11) of a possible lead compound
into the ChemQuery window. Submitting the query
launches a structure similarity search tool that looks for common substructures
from the query compound that match Drug Bank’s database of known drug or
drug-like compounds. High scoring hits are presented in a tabular format with hyperlinks
to the corresponding Drug Cards (which in turn links to the protein target).
The ChemQuery tool allows users to quickly determine
whether their compound of interest acts on the desired protein target. This
kind of chemical structure search may also reveal whether the compound of
interest may unexpectedly interact with unintended protein targets. In addition
to these structure similarity searches, the ChemQuery
utility also supports compound searches on the basis of chemical formula and
molecular weight ranges. Drug Bank’s data extraction utility (Data Extractor)
employs a simple relational database system that allows users to select one or
more data fields and to search for ranges, occurrences or partial occurrences
of words, strings or numbers. The data extractor uses clickable web forms so
that users may intuitively construct SQL-like queries. Using a few mouse
clicks, it is relatively simple to construct very complex queries (‘find all
drugs less than 600 daltons with LogPs
less than 3.2 that are antihistamines’) or to build a series of highly
customized tables. The output from these queries is provided as an HTML format
with hyperlinks to all associated Drug Cards 2.
Drug bank 2.0,in particular, the generic text search has been enhanced so
that users now have the option of clicking on check boxes to limit their search
to either a drug's common name, its synonyms/brand names or all text fields.
Because the vast majority of queries to DrugBank are
related to drug ames/synonyms, the default query always
has these two boxes checked off. Each of these search utilities has a number of
useful bioinformatics or cheminformatic applications.
Users wishing to search through the other 100+ data fields in DrugBank can select the ‘all text fields’ box. This change
has also substantially improved the query response times for most DrugBank text searches. Because the spelling of many drug
names, chemical compound names and protein names is often difficult or
non-intuitive, DrugBank now supports an ‘intelligent’
text search, where alternative spellings to misspelled or incompletely entered
names are automatically provided. In addition to this change, the results from
text queries have also been enhanced so that the standard tabular output
(primary accession number, generic drug name, chemical formula and molecular
weight) is supplemented with the query word highlighted in the selected DrugCard field(s) from which it was retrieved. To
accommodate a variety of user requests and references, the ChemQuery
tool has been modified for release 2.0 to allow two different types of chemical
drawing applets to be used: the MarvinSketch (http://www.chemaxon.com) structure drawing tool
(new) and the ACD structure drawing tool (old). The MarvinSketch
applet is somewhat more intuitive and easier to use, while the ChemSketch (ACD) applet is somewhat more complex but offers
more structural drawing options. The default ChemQuery
tool for this release is the MarvinSketch applet. DrugBank's structure querying capabilities have also been
enhanced with the addition of a ‘Show Similar Structure(s)’ button located at
the top of every DrugCard. This allows users to
rapidly search for structurally similar small molecules, without having to
redraw the molecule and search the database through the ChemQuery
interface. Users can also limit their structure similarity search to selected DrugBank sub databases (Approved drugs, Nutracueticals,
Illicit drugs, etc.) through a pull-down menu located by the ‘Show Similar
Structure(s)’ button. Both ‘Show Similar Structures’ and ChemQuery
use a locally developed SMILES string comparison method to identify related
structures and to perform structure similarity searches. All structures are
converted to SMILES strings and a substring-matching program (similar to BLAST)
is used to identify similar structures. The scoring scheme is based simply on
the number of character matches for the longest matching substring[2].DrugBank 3.0 has made a number of improvements to the
existing query tools but are also introducing four new browsing or search
tools. These include Path Browse, GenoBrowse, Class
Browse, Receptor Browse and the Interax Interaction
Search (Figure 1). Path Browse was developed to facilitate the viewing and
searching of Drug Bank’s drug-action pathways. Each hyperlinked, interactive
pathway explains the mode of action of drugs at a molecular, cellular and/or
physiological level. Path Browse allows users to search for drugs by DrugBank ID, name or synonyms. It also supports the search
for drug targets, metabolizing enzymes, carriers and transporters either by
their name, UniProt ID or gene identifier. The
results are displayed as a highlighted list of hits. Once a pathway is
selected, users can interactively explore the pathway image, with compound or
protein hits highlighted in the pathway image. This tight integration between DrugBank and SMPDB should allow researchers to visualize
the ‘big picture’ with respect to drugs and how they act or how they are
processed in the body. The two other browsing functions (Class Browse and GenoBrowse) are somewhat simpler in design and
functionality than Path Browse. Class Browse allows users to search through or
sort drugs by their chemical class or chemical taxonomy while GenoBrowse (which has already been described) allows users
to browse through or explore SNP-induced drug effects or drug reactions.
Receptor Browse allows users to search or sort through the protein targets,
enzymes, carriers and transporters (along with their function and argetDrugBank
contains one of the most complete, freely available sources of drug–drug and
food–drug interaction data on the Internet today. Although this information has
been made available in each DrugCard from version 2.0
onwards, the data has not been easily searchable. The ‘Interax’
Interaction Search was developed to allow facile searching of drug and food
interactions. Unlike existing interaction search tools, Interax
takes the process one step further by including transporter, target and enzyme
information in the search results. Several different search types are supported
by Interax. For instance, standard drug–drug or
food–drug interaction searches can be performed, whereby a user inputs a list
of drugs, presses the ‘submit’ button and a list of drug and food interactions
are produced. Users can also input two lists of drugs and Interax
will identify any interactions between the lists. Additionally, any
interactions that may be target, enzyme, carrier or transporter related (e.g.
two drugs bind the same target) will be flagged with symbols representing a
target interaction, enzyme interaction, carrier interaction or transporter
interaction. This comprehensive search functionality provides a unique method
of searching and exploring drug–drug interactions and should be of interest to pharmacists,
pharmaceutical researchers, and the general public1.
CONCLUSION:
Drug Bank is a
comprehensive, web-accessible database that brings together quantitative
chemical, physical, pharmaceutical and biological data about thousands of well
studied drugs and drug targets. DrugBank is primarily
focused on providing the kind of detailed molecular data needed to facilitate
drug discovery and drug development. This includes physical property data,
structure and image files, and pharmacological and physiological data about
thousands of drug products as well as extensive molecular biological
information about their corresponding drug targets. DrugBank
now contains a significant number of enhancements over its predecessor (DrugBank 2.0 and 1.0). As highlighted throughout this
article, numerous improvements have been made in the quantity, quality, depth
and organization of the information provided. These include the addition of new
drugs, new targets, new data fields, new links and new tools. DrugBank now contains illustrated drug-action pathways,
drug transporter data, drug metabolite data, pharmacogenomic
data, adverse drug response data, ADMET data, pharmacokinetic data, extensive
computed property data and chemical classification data. DrugBank
also offers expanded database links, improved search tools for drug–drug and
food–drug interaction, new tools for searching and viewing drug pathways and
hundreds of new drug entries with detailed patent, pricing and manufacturer
data. These additions have been complemented by enhancements to the quality and
quantity of existing data, particularly with regard to drug target, drug
description and drug action data. With these enhancements DrugBank
3.0 should be much more useful for a wider range of ‘omics’
applications. It is hoped that with more user feedback, DrugBank
will continue to develop to fit the needs of its users and provide an
increasingly useful, information-rich drug resource.
REFERENCES:
1.
Craig Knox, Vivian Law, Timothy Jewison,
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