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We apply a variety of in silico software programs, which combine biology and chemistry with modeling and computational science in order to increase predictive power in the toxicology field.

 

QSAR Toolbox

The Toolbox is a software application intended to be used by governments, chemical industry and other stakeholders in filling gaps in (eco)toxicity data needed for assessing the hazards of chemicals. The Toolbox incorporates information and tools from various sources into a logical workflow. Crucial to this workflow is grouping chemicals into chemical categories.

 

EPI Suite

The EPI (Estimation Programs Interface) Suite™ is a Windows®-based suite of physical/chemical property and environmental fate estimation programs developed by EPA’s and Syracuse Research Corp. (SRC). EPI Suite™ uses a single input to run the following estimation programs: KOWWIN™, AOPWIN™, HENRYWIN™, MPBPWIN™, BIOWIN™, BioHCwin, KOCWIN™, WSKOWWIN™, WATERNT™, BCFBAF™, HYDROWIN™, KOAWIN and AEROWIN™, and the fate models WVOLWIN™, STPWIN™ and LEV3EPI™. ECOSAR™, which estimates ecotoxicity, is also included in EPI Suite™.

 

Ø T.E.S.T.

The Toxicity Estimation Software Tool (TEST) was developed to allow users to easily estimate the toxicity of chemicals using Quantitative Structure Activity Relationships (QSARs) methodologies.

 

Danish QSAR database

The Danish (Q)SAR Database includes estimates from more than 200 (Q)SARs from free and commercial platforms and related to physicochemical properties, ecotoxicity, environmental fate, ADME and toxicity. (Q)SAR predictions for more than 600,000 chemical substances can be searched, sorting can be made on chemical similarity, and profiles for individual substances can be downloaded.

 

VEGA

Offering a family of tools to evaluate chemical hazard: VEGA, ToxRead, ToxWeight, ToxDelta, and JANUS. VEGA is the QSAR software with tens of models for individual properties.

 

Toxtree

Toxtree is a full-featured and flexible user-friendly open source application, which is able to estimate toxic hazard by applying a decision tree approach. Toxtree could be applied to datasets from various compatible file types. User-defined molecular structures are also supported - they could be entered by SMILES, or by using the built-in 2D structure diagram editor. 

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