331
11 Computational Toxicology in Drug Discovery: Opportunities and Limitations
Database
Definition
ACToR
ACToR (Aggregated Computational Toxicology Resource) is EPA’s online
warehouse of all publicly available chemical toxicity data. Publicly available data produced by the industry in the medium and large amounts, includes
information about the components of drinking water. Database has a searching
system, which includes a chemical structure, physicochemical properties, in
vitro and in vivo experimental toxicity data: http://actor.epa.gov/actor/faces/
ACToRHome.jsp
AffyTrack
FDA Toxicogenomics-centric gene microarray expression database: http://www.
fda.gov/ScienceResearch/BioinformaticsTools/Arraytrack/default.htm
Cal/EPA
The toxicity database includes the standard criteria levels of chronic exposure
and carcinogenic potential. Developed by the U.S. Agency for Environmental
Protection California: http://www.oehha.ca.gov/risk/ChemicalDB/index.asp
CCRIS
Chemical Carcinogenesis Research Information System (CCRIS). System
includes carcinogenicity and mutagenicity test results for over 8000 chemicals:
http://toxnet.nlm.nih.gov/cgi-bin/sis/htmlgen?CCRIS
CEBS
US NIH/NIEHS Chemical Effects in Biological Systems Knowledgebase;
integrates genomic and biological data, including dose-response studies in toxicology and pathology: http://www.niehs.nih.gov/research/resources/databases/
cebs/index.cfm
CEDI/ADI
Database
US FDA/CFSAN Cumulative Estimated Daily Intake/Acceptable Daily Intake
Database of food compounds: http://www.fda.gov/Food/IngredientsPackagingLabeling/PackagingFCS/CEDI/default.htm
CERES
Chemical Evaluation and Risk Estimation System (CERES). US FDA/
CFSAN develops a knowledge base of nutritional supplements. Knowledge base includes a toxicity database of food ingredients, pharmaceuticals,
agricultural and industrial chemicals, structural alerts and QSAR-based
proj?program=cfsan&id=CFSAN-OFAS-Chemical-Evaluation-and-Risk-Estimation-System
ChEMBLdb ChEMBLdb contains freely available data on cytotoxicity and interaction with
more 9000 targets including off-targets, transporters and drug-metabolizing
enzymes: https://www.ebi.ac.uk/chembldb/
ChemIDPlus It contains information about the structure, name, physical-chemical properties,
biological activity and toxicity for 139,354 compounds: http://chem.sis.nlm.nih.
gov/chemidplus/
CPDB
Carcinogenic Potency DataBase (Database of carcinogenic potential of chemical
compounds supported by the University of California, Berkeley), includes the
results collected from the literature of 2-year carcinogenicity tests for different
species of mammals: http://potency.berkeley.edu/
CTD
Comparative Toxicogenomics Database contains the data on changes of gene
expression, gene ontology, associations and relationships of genes with diseases
and biological pathways that give an insight into the mechanisms of influence of
chemical compounds on human health: http://ctdbase.org/
Danish (Q)
SAR Database
Database of Danish Agency for Environmental Protection includes more than
70 QSAR models and the information about biological effects for 166,072
chemical compounds: http://qsar.food.dtu.dk/
DITOP
Drug-Induced Toxicity-Related Protein Database provides information about
drug-induced toxicity associated with proteins. It includes data overdose
toxicity, idiosyncratic toxicity, drug-drug interactions and genotoxicity: http://
bioinf.xmu.edu.cn/databases/DITOP/
Table 11.1 Publicly available toxicity databases (DB) and resources
11 Computational Toxicology in Drug Discovery: Opportunities and Limitations
Database
Definition
ACToR
ACToR (Aggregated Computational Toxicology Resource) is EPA’s online
warehouse of all publicly available chemical toxicity data. Publicly available data produced by the industry in the medium and large amounts, includes
information about the components of drinking water. Database has a searching
system, which includes a chemical structure, physicochemical properties, in
vitro and in vivo experimental toxicity data: http://actor.epa.gov/actor/faces/
ACToRHome.jsp
AffyTrack
FDA Toxicogenomics-centric gene microarray expression database: http://www.
fda.gov/ScienceResearch/BioinformaticsTools/Arraytrack/default.htm
Cal/EPA
The toxicity database includes the standard criteria levels of chronic exposure
and carcinogenic potential. Developed by the U.S. Agency for Environmental
Protection California: http://www.oehha.ca.gov/risk/ChemicalDB/index.asp
CCRIS
Chemical Carcinogenesis Research Information System (CCRIS). System
includes carcinogenicity and mutagenicity test results for over 8000 chemicals:
http://toxnet.nlm.nih.gov/cgi-bin/sis/htmlgen?CCRIS
CEBS
US NIH/NIEHS Chemical Effects in Biological Systems Knowledgebase;
integrates genomic and biological data, including dose-response studies in toxicology and pathology: http://www.niehs.nih.gov/research/resources/databases/
cebs/index.cfm
CEDI/ADI
Database
US FDA/CFSAN Cumulative Estimated Daily Intake/Acceptable Daily Intake
Database of food compounds: http://www.fda.gov/Food/IngredientsPackagingLabeling/PackagingFCS/CEDI/default.htm
CERES
Chemical Evaluation and Risk Estimation System (CERES). US FDA/
CFSAN develops a knowledge base of nutritional supplements. Knowledge base includes a toxicity database of food ingredients, pharmaceuticals,
agricultural and industrial chemicals, structural alerts and QSAR-based
proj?program=cfsan&id=CFSAN-OFAS-Chemical-Evaluation-and-Risk-Estimation-System
ChEMBLdb ChEMBLdb contains freely available data on cytotoxicity and interaction with
more 9000 targets including off-targets, transporters and drug-metabolizing
enzymes: https://www.ebi.ac.uk/chembldb/
ChemIDPlus It contains information about the structure, name, physical-chemical properties,
biological activity and toxicity for 139,354 compounds: http://chem.sis.nlm.nih.
gov/chemidplus/
CPDB
Carcinogenic Potency DataBase (Database of carcinogenic potential of chemical
compounds supported by the University of California, Berkeley), includes the
results collected from the literature of 2-year carcinogenicity tests for different
species of mammals: http://potency.berkeley.edu/
CTD
Comparative Toxicogenomics Database contains the data on changes of gene
expression, gene ontology, associations and relationships of genes with diseases
and biological pathways that give an insight into the mechanisms of influence of
chemical compounds on human health: http://ctdbase.org/
Danish (Q)
SAR Database
Database of Danish Agency for Environmental Protection includes more than
70 QSAR models and the information about biological effects for 166,072
chemical compounds: http://qsar.food.dtu.dk/
DITOP
Drug-Induced Toxicity-Related Protein Database provides information about
drug-induced toxicity associated with proteins. It includes data overdose
toxicity, idiosyncratic toxicity, drug-drug interactions and genotoxicity: http://
bioinf.xmu.edu.cn/databases/DITOP/
Table 11.1 Publicly available toxicity databases (DB) and resources