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VirtualToxLab specifications


Unique identifier OMICS_16248
Name VirtualToxLab
Software type Package/Module
Interface Graphical user interface
Restrictions to use Academic or non-commercial use
Operating system Unix/Linux, Mac OS, Windows
Computer skills Medium
Stability Stable
Maintained Yes


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  • person_outline Martin Smiesko <>

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Publications for VirtualToxLab

VirtualToxLab in publications

PMCID: 4464169
PMID: 26124721
DOI: 10.3389/fphar.2015.00123

[…] and thus are of limited predictive ability ()., several efforts have been made to integrate in silico data of cyp-mediated metabolism into prediction of toxic endpoints. one such approach is the virtualtoxlab (), a system which evaluates the toxic potential of chemicals with endpoints such as endocrine and metabolic disruption, and some aspects of carcinogenicity and cardiotoxicity. […]

PMCID: 4012781
PMID: 24808763
DOI: 10.1186/1480-9222-16-8

[…] descriptors) using mathematical algorithms []. following are the some examples of commercial and publicly-available models:, •sarah nexus for prediction of the mutagenicity of chemicals []., •virtualtoxlab for prediction of the toxic potential (endocrine and metabolic disruption, some aspects of carcinogenicity and cardiotoxicity) of drugs, chemicals and natural products []., •toxicity […]

PMCID: 3951377
PMID: 24392850
DOI: 10.1021/es404568a

[…] that have been previously characterized as side-effect and toxicity targets were compiled from the 73 protein assays listed in the novartis in vitro safety panels (table s1, ), 11 targets from the virtualtoxlab,, and the constitutive androstane receptor (car; nr1i3). all 85 proteins were used for sequence analyses. for binding pocket similarity analyses, the 85 targets were matched […]

PMCID: 3565289
PMID: 23344039
DOI: 10.3390/ijms14010684

[…] we will conclude with reviewing the steps required to apply/extend our tools for use with other protein targets., the virtualdesignlab is an in silico tool developed at our institute (based on the virtualtoxlab framework [] shared by the biographics laboratory 3r) simulating and quantifying the binding of small molecules to a macromolecular target. the technology employs automated, flexible […]

PMCID: 2996787
PMID: 21152304
DOI: 10.3390/ijms11103846

[…] and 6d models were explored as comparison studies and the results showed the 6d-qsar model produced the best predictive r2 of 0.885 []. both 5d- and 6d-qsar methods are implemented in the quasar and virtualtoxlab software [,]., in general, the predictive quality of 3d-qsar methods depends on several factors such as the quality of molecular alignments/superimpositions, and information on ligand […]

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VirtualToxLab institution(s)
Molecular Modeling, Department of Pharmaceutical Sciences, University of Basel, Basel, Switzerland.

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