In silico methods

Computational Toxicology

Toxit is a S-IN Soluzioni Informatiche branch that provides consultancy and services in generating and interpreting toxicological information for risk assessment of chemicals

TOXIT team of S-IN Soluzioni Informatiche provides in silico and non-testing methods which are approaches based on predictions and computer-aided simulations:

  • Quantitative structure-activity relationship (QSAR) - It is a quantitative (mathematical) relationship between a chemical structure and a biological effect/activity. Related term includes quantitative structure–property relationships (QSPR) when a chemical property is modelled
  • Rule-based expert systems - It relies on collections of structural fragments derived from the toxicological knowledge of human experts, which can be related/not related to a certain effect and that are likely to have strong mechanistic basis
  • Read-across and grouping of substances are approaches that use relevant information from the analogous (source) substances to predict the properties of the substances of interest (i.e. the target)

These methods are useful for filling data gaps in the assessment of physicochemical, toxicological, ecotoxicological and environmental fate properties of chemicals for many applications, such as submission of regulatory dossiers, screening and knowledge of the properties of a chemical even before it has been synthesized, at a very early stage in the development process.

In silico methods allow to reduce time, costs and animal tests considerably.

For each endpoint/property, the use of multiple tools with different characteristics and compliant with OECD principles is of paramount importance to obtain scientifically robust results.
Starting from a large battery of tools available on the market, that covers tens of endpoints/properties, our experts examine, select and elaborate critically the results obtained providing our customers with extended and accurately commented technical reports, to meet the specific needs, because the in silico assessment is not simply push the button to find a prediction.

Discover more about our activities at TOXIT dedicated website.

Furthermore, SIN-Soluzioni informatiche is exclusive distributor of ACD/Labs in Italy.

ACD/Labs provides predictive tools for physicochemical, absorption, distribution, metabolism, and excretion (ADME), toxicology and ecotoxicology properties of molecules.

Latest news

New Trends in Virtual Screening supporting Computational and Medicinal Chemists

New Trends in Virtual Screening supporting Computational and Medicinal Chemists

The approach of combining ligand-based (LB) and structure-based (SB) methods in virtual screening campaigns contributes to mitigate the limitations of these techniques, and to enhance the performance by means of a balanced combination between docking scores and three-dimensional (3D) similarity.

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Mol-Instincts Database: New Tech Partner

Mol-Instincts Database: New Tech Partner

We are very glad to announce that ChemEssen is now a tech partner of S-IN Soluzioni Informatiche.
ChemEssen has developed Mol-Instincts, the first chemical database with more than 2.8 million chemical compounds, and a high level of accuracy.

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Free online event on Permeability, solubility and physchem properties in the bRo5

Free online event on Permeability, solubility and physchem properties in the bRo5

"Permeability, solubility and physchem properties in the bRo5 chemical space" is a free online event.

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