. 2016 Oct 20;91(4):1595–1612. doi: 10.1007/s00204-016-1876-7

Table 3.

Comprehensive overview of in silico prediction tools for assessing toxicology

Name	Particulars	Accessibility	Owned by
ACD ToxSuite	Molecular fragment QSAR and knowledge expert system, (Perceptra platform) employing machine learning^{a,h,i,j,k,l,m,r,s}	Commercial	ACD Labs, Pharma algorithms
Admensa interactive™	QSAR-based system^h,k,l	Commercial	Inpharmatica Ltd.
ADMET™ predictor	QSAR-based expert system and machine learning^{b,c,d,e,f,j,k}	Commercial	Stimulation Plus Inc.
ADMEWORKS Predictor	QSAR,QSPR-based expert system^a,b,l	Commercial	Fujitsu, Poland
AIM	Category formation and read across	Free	US EPA
BfR decision support system	SAR and physicochemical exclusion rule-based system. Employs concordance decision tree approach^d,i,o	Free	German Federal Institute for Risk Assessment
BioEpisteme	Molecular descriptor QSAR^b,h,k,n	Commercial	Prous Institute for Biomedical Research, Spain
Bio-loom	QSAR database CLOGP, CMR^h,j	Commercial	Biobyte
CAESAR	QSAR-based expert systems based on Dragon descriptors and Multivariate approaches^a,b,d,e	Free	EU
CaseUltra (MC4PC)	Molecular fragment QSAR-based expert system using machine learning^{a,b,c,d,I,j,k}	Commercial	MultiCASE Inc.
Cerius²/Material Studio	Molecular modelling software^k,l	Commercial	Accelrys Inc.
COMPACT	SAR and knowledge-based system employs molecular orbital descriptors^a,b,c,k	Free	US NTP
CSgenoTOX	QSAR-based system and machine learning(ANN)^a	Commercial	ChemSilico
DEREK NEXUS	SAR knowledge-based expert system^a,b,c,d,e	Commercial	Lhasa Ltd.
HazardExpert (ToxAlert)	QSAR knowledge-based expert system^{a,b,d,e,n,o,p}	Commercial	Compudrug Inc.
Insilicofirst	Common user interface expert system	Commercial	Lhasa Ltd., Leadscope, Multicase, MN GmbH
KNIME^®	QSAR workflow tool	Open	KNIME.com
LAZAR	KNN approach (machine learning)^a,b,k	Open source	In silico toxicology GmbH
Leadscope model applier	QSAR and expert rule-based knowledge system^{b,c,e,g,h,k,n}	Commercial	Leadscope Inc.
MDL QSAR	Molecular descriptor QSAR, QSPR, multivariate approaches^a,b,h,j	Commercial	Symyx - MDL, Inc.
Molcode toolbox	QSAR-based prediction tool^a,b,d,i,j	Commercial	Molcode Ltd.
OECD QSAR toolbox	Category formation and read across, QSAR for multiple endpoints	Free	OECD
Oncologic™	SAR rule-based expert system. Employs hierarchical decision tree approach^b	Free	US EPA
PASS	SAR-based expert system using biological activity spectra and MNA^b,j,o,r	Free	geneXplain GmbH
Pre ADMET	QSAR-based system and machine learning^a,b,l	Commercial	BMDRC Korea
QikProp	QSAR-based expert system^h,l	Commercial	Schrödinger Inc.
q-TOX	Knowledge-based expert system^f,h,j,k,m,n	Commercial	Quantum pharmaceuticals
Sarah nexus	Statistical software tool^a	Commercial	Lhasa Ltd.
StarDrop	QSAR-based expert system^h	Commercial	Optibrium Ltd.
T.E.S.T	QSAR-based expert system and machine learning^g,j	Free	US EPA
TerraQSAR	Molecular fragment QSAR-based expert system. Employs probabilistic neural networks^d,g,j,o	Commercial	TerraBase Inc.
TIMES	Structural alerts and COREPA software-based hybrid expert system^a,d,g	Commercial	Bourgas University, Bulgaria
TOPKAT	QSAR, SAR, QSTR-based expert system using Bayesian classification and partial least square regression models^{b,c,d,e,i,j,k,q,}	Commercial	BIOVIA Discovery Studio^®
ToxMatch	Category formation and read across^d	Free	Ideaconsult Ltd.
ToxTree	Category formation and read across^a,b,c,d,i,l	Free	Ideaconsult Ltd.
ToxWiz	Knowledge base expert system	Commercial	Cambridge cell networks

AIM analog identification methodology US EPA united states environmental protection agency, FDA food and drugs administration, NTP national toxicology program EU European Union, QSAR quantitative structure—activity relationships, QSPR quantitative structure—property relationship, QSTR quantitative—structure toxicity relationship, TOPKAT toxicity prediction by computer assisted technology, PASS prediction of biological activity spectra for substances, CAESAR computer assisted evaluation of industrial chemical substances according to regulations, T.E.S.T toxicity estimation software tool, COMPACT computer-optimized parametric analysis of chemical toxicity, LAZAR lazy structure–activity relationships, TIMES tissue metabolism simulator, ADMET absorption, distribution, metabolism, excretion, toxicity, MNA multilevel neighbourhood of atoms, COREPA common reactivity pattern approach, ANN artificial neural networks

^aMutagenicity, ^b carcinogenicity, ^c genotoxicity, ^d dermal toxicity, ^e developmental toxicity, ^f pulmonary toxicity, ^g reproductive toxicity, ^h cardiotoxicity, ^I Occular toxicity, ^j acute toxicity, ^k hepatotoxicity, ^l absorption, distribution, metabolism, excretion, ^m renal toxicity, ⁿ neurotoxicity, ^o immunotoxicity, ^p cytotoxicity, ^q chronic toxicity, ^r haemotoxicity, ^s gastrointestinal toxicity