| title: | The classification of toxic chemicals and estimation of their toxcicty based on chemical structure |
|---|---|
| reg no: | ETF5805 |
| project type: | Estonian Science Foundation research grant |
| subject: |
1.6. Physical, Analytical and Inorganic Chemistry |
| status: | accepted |
| institution: | TU Faculty of Physics and Chemistry |
| head of project: | Uko Maran |
| duration: | 01.01.2004 - 31.12.2007 |
| description: | The purpose of the proposed project is to systematically investigate classification of toxic compounds based on their structural characteristics (encoded in theoretical molecular descriptors). Correct classification will provide more precise and informative quantitative structure-activity relationships The purpose is also to understand what structural characteristics determine the toxic behavior of compounds for different toxic endpoints and how this can be described through theoretical molecular descriptors. The proposed interdisciplinary methodology is combination of contemporary molecular mechanics/dynamics, quantum mechanical, statistical and data analysis methods. In particular the attention is driven to the various classification, clustering and rule based systems. The results from the project in the form of the classification schemes based on molecular descriptors will be used in the improved classification of toxic compounds. Through the quantitative structure-activity relationships the results of the work can be directly applied to the screening of chemical compounds for the environmental risk. The results will also be used for high throughput screening (HTS) of large combinatorial libraries of chemicals in studies of cancer, and in setting up and analyzing ADME/Tox profiles of new drug candidates. |
| project group | ||||
|---|---|---|---|---|
| no | name | institution | position | |
| 1. | Uko Maran | TU Faculty of Physics and Chemistry | senior researcher | |