QSAR Toolbox

Software for grouping chemicals into categories

and filling gaps in (eco)toxicity data needed for

assessing the hazards of chemicals

Find out more about important functionalities

of QSAR Toolbox

See how you can get trained on-site.

Research

Models developed by LMC are based on fundamental understanding of the physics, chemistry and biology governing the modeled phenomena.  Models provide not only predictions but also their mechanistic justification.

presenting LMC

http://www.youtube.com/watch?v=IAUW5JIZpvE

Catalogic

environmental fate and ecotoxicity 

CATALOGIC predicts microbial biodegradation, metabolic pathways and stable degradants, bioaccumulation of chemicals in fish and acute toxicity of chemicals to aquatic species.

Find out more about models included in CATALOGIC

Times

Tissue Metabolism Simulator

TIMES allows simulation of metabolism and predictions based on the structures of parent chemicals or their metabolites for different biological endpoints. The platform is used to predict skin sensitization, mutagenicity, chromosomal aberrations, micronucleus formation and hormonal toxicity.

Find out more about models included in TIMES

Software tools

Software tools for hazard assessment, screening and prioritization of chemical inventories

Databases

Metabolism information

Metabolism databases developed by LMC provide information on

metabolites and transformations observed in different testing environments.

Chemical databases and inventories

Chemical databases collected by LMC include 2D/3D parameters, fate and (eco)toxicity data.

Find out more

Metabolism

Most of LMC models account explicitly for the metabolism of chemicals.

We have developed an unique mathematical approach for simulation of metabolism and it is implemented in models for predicting biodegradation, bioaccumulation, skin sensitization, receptor mediated toxicity and genetic toxicity.

Collaborations

The Laboratory of Mathematical Chemistry is a worldwide known scientific center in the field of computational chemistry and in silico modeling. We provide intelligent software solutions to help our customers solve specific problems.

Team

LMC team members have expertise in chemisty, biochemistry, physics, mathematics and software development.

LMC takes pride in its international cooperation, interdisciplinary expertise and diversity of scientific products - mathematical models and software.