80
F. Cheng
Table 5.1 Summary of chemoinformatics and bioinformatics resources for re-constructing drugtarget network
Name of
databases
Description
The number of
interactions,
drugs, and targets
Web site
References
Section 1. Databases for collecting physical drug-target interactions
ChEMBL
Chemical
properties and
biological
activities of
drug-like
molecules
2,036,512
compounds
against 11,224
targets and
14,371,197
bioactivity
records
https://www.ebi.
ac.uk/chembldb
[98]
BindingDB
Binding affinities
of proteins with
small drug-like
ligands
565,136
compounds
against 6612
proteins and
1,279,670
binding affinity
data
http://www.
bindingdb.org
[99]
PubChem
Repository of
small molecule
biological
activities
More than 230
million
bioactivities
connecting 9.3
million
compounds and
9851 targets
http://puchem.
ncbi.nlm.nih.gov
[100]
DrugBank
Detailed drug
data with
comprehensive
target information
8250 drug entries
including 2016
FDA-approved
small molecule
drugs and over
6000
experimental
drugs
http://www.
drugbank.ca/
[53]
TTD
Information on
the therapeutic
targets
31,614 drugs and
2589 targets
http://bidd.nus.
edu.sg/group/ttd
[54]
DGIdb
The drug-gene
interaction
database
26,298 unique
drug-gene
interactions
connecting 7569
drugs and 7524
unique genes
http://dgidb.
genome.wustl.
edu/
[101]
(continued)
F. Cheng
Table 5.1 Summary of chemoinformatics and bioinformatics resources for re-constructing drugtarget network
Name of
databases
Description
The number of
interactions,
drugs, and targets
Web site
References
Section 1. Databases for collecting physical drug-target interactions
ChEMBL
Chemical
properties and
biological
activities of
drug-like
molecules
2,036,512
compounds
against 11,224
targets and
14,371,197
bioactivity
records
https://www.ebi.
ac.uk/chembldb
[98]
BindingDB
Binding affinities
of proteins with
small drug-like
ligands
565,136
compounds
against 6612
proteins and
1,279,670
binding affinity
data
http://www.
bindingdb.org
[99]
PubChem
Repository of
small molecule
biological
activities
More than 230
million
bioactivities
connecting 9.3
million
compounds and
9851 targets
http://puchem.
ncbi.nlm.nih.gov
[100]
DrugBank
Detailed drug
data with
comprehensive
target information
8250 drug entries
including 2016
FDA-approved
small molecule
drugs and over
6000
experimental
drugs
http://www.
drugbank.ca/
[53]
TTD
Information on
the therapeutic
targets
31,614 drugs and
2589 targets
http://bidd.nus.
edu.sg/group/ttd
[54]
DGIdb
The drug-gene
interaction
database
26,298 unique
drug-gene
interactions
connecting 7569
drugs and 7524
unique genes
http://dgidb.
genome.wustl.
edu/
[101]
(continued)