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ToxPredict specifications


Unique identifier OMICS_05026
Name ToxPredict
Software type Package/Module
Interface Command line interface
Restrictions to use None
Operating system Unix/Linux, Mac OS, Windows
Computer skills Advanced
Stability Stable
Maintained Yes


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Publication for ToxPredict

ToxPredict citations


Filtered circular fingerprints improve either prediction or runtime performance while retaining interpretability

J Cheminform
PMCID: 5088672
PMID: 27853484
DOI: 10.1186/s13321-016-0173-z

[…] odel service is open-source, freely available and can be accessed directly with the browser or with a REST interface.In the future, we plan to integrate the prediction models into the OpenTox service ToxPredict []. Additionally, filtered circular fingerprints could be incorporated into our 3D-space mapping and visualization tool CheS-Mapper []. […]


Exploring the Molecular Interactions of 7,8 Dihydroxyflavone and Its Derivatives with TrkB and VEGFR2 Proteins

Int J Mol Sci
PMCID: 4613243
PMID: 26404256
DOI: 10.3390/ijms160921087

[…] FR2 inhibitor with binding score of −9.68 kcal mol−1 and Ki 0.08 µM (). Potential carcinogenicity and mutagenicity of various dihydroxyflavone derivatives in cells and rodents was predicted using the ToxPredict tool [] (). ToxPredict studies demonstrated 7,8-DHF to be a non-carcinogenic and non-mutagenic flavonoid with minimal toxicity potential compared to all other derivatives. […]


Assessment of quantitative structure activity relationship of toxicity prediction models for South Korean chemical substance control legislation

PMCID: 4540130
PMID: 26206368
DOI: 10.5620/eht.s2015007
call_split See protocol

[…] ajority were used in Europe. We then selected 10 publicly well-known open and commercial QSAR prediction software packages including the estimation program interface (EPI) Suite [], VEGA [], TEST [], ToxPredict [], Toxtree [], OCHEM [], DEMETRA [], CORALSEA [], Chembench [], and the commercial program TOPKAT []. We selected one or more QSAR models from each software package for each endpoint that […]


An In Silico Approach towards the Prediction of Druglikeness Properties of Inhibitors of Plasminogen Activator Inhibitor1

Adv Bioinformatics
PMCID: 4279271
PMID: 25580120
DOI: 10.1155/2014/385418

[…] The collected ligand compounds were screened for toxicity using the online server ToxPredict ( It estimates the hazard of chemical structures mainly based on Lipinski's rule and Cramer's rule. The molecules which are having the hydrogen […]


Virtual screening of phytochemicals to novel targets in Haemophilus ducreyi towards the treatment of Chancroid

PMCID: 4166769
PMID: 25258485
DOI: 10.6026/97320630010502

[…] Finally, the prediction of toxicity was carried out by the toxpredict application of the Open Tox server (http:// [] and Osiris property explorer ( /peo/) [], which uses an algorithm […]


OpenTox predictive toxicology framework: toxicological ontology and semantic media wiki based OpenToxipedia

J Biomed Semantics
PMCID: 3337268
PMID: 22541598
DOI: 10.1186/2041-1480-3-S1-S7

[…] y restrict the search to data or models of specific type (e.g. regression) or to the specific toxicology endpoint of interest.A typical workflow, as represented by a graphical user interface (such as ToxPredict or ToxCreate), includes querying an ontology service to find models or data of interest to the user, applying the processing via the OpenTox API (and eventually triggering a chain of proces […]


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ToxPredict institution(s)
Douglas Connect, Zeiningen, Switzerland

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