Research areas
Modeling approaches
Modeling approaches » Research topics
-
Probabilistic approach for classification of chemicals
(see COREPA-M)
-
Genetic algorithm for conformer multiplication of chemicals
-
Iterative approach for QSAR building
-
De-Novo design of chemicals upon user-specified constrints by taking into account molecular flexibility
(see LeadGen)
-
Model applicability domain
-
Selecting chemicals for strategic testing to improve QSAR models
(see ChemPick)
-
Dynamic 3D QSAR techniques for selecting active conformers taking into account conformational flexibility of chemicals
-
Screening of chemical inventories for toxic substances
(see Oasis Forecast)
-
Building IT platform for decision support system for hazardous assessment
-
COREPA models for predicting ER/AR Binding affinity and other receptor mediated endpoints
Modeling approaches » Projects in collaboration with agencies
- Identifying modes of action of organic chemicals on the Domestic Substances List (DSL) through the use of molecular descriptors, Environment Canada (2001)
- Methods for identifying chemicals that elicit adverse biological effects, US EPA, NHEERL MED, Duluth (2001)
- Development of a novel approach in hazard and risk assessment or reproductive toxicity by a combination and application of in vitro, tissue and sensor technologies; ReProTect, European Commission, DG XII (2004)
Modeling approaches » Projects in collaboration with companies
- Identification of the structural requirements for mutagenicity and carcinogenicity by incorporating molecular flexibility - Exploratory stage, Phase I and Phase II, Procter and Gamble Company (2002)
- Evaluation, improvement and validation of the probabilistic approach to modeling the biodegradation of chemical compounds, Procter and Gamble (2000)
- Development of a classification system based on structural similarity between chemicals eliciting the same biological activity, Syracuse Research Corporation (2002)
- Organizing HPV chemicals into similarity groups based on common steric properties, electronic factors and modes of action and assessing the potential aquatic toxicity, mutagenicity, carcinogenicity and skin sensitivity of chemicals in the similarity groups, Syracuse Research Corporation (2005)
- Extending the TIMES model for mutagenicity, Unilever R&D, Colworth, UK (2004)
