QSAR 2021 Lifetime Achievement Award

"In recognition of substantial and seminal scientific contributions to the field of non-animal testing methods, especially in silico ones"

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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.

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

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MoU between OECD and ECHA

Memorandum of understanding between ECHA and OECD to continue the join development and promoting the QSAR Toolbox for chemical hazard assessment has been recently signed. It is valid for the next 10 years.

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

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

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.

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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, genetic toxicity and receptor mediated toxicity.

To support the adequacy of the simulated molecular transformations, a library of theoretical knowledge and a database with observed metabolic maps are provided and could be used.

Collaborations

LMC is a well 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.