| title: | QSPR/QSAR Approaches for Complex and Large Data Sets |
|---|---|
| reg no: | ETF5386 |
| project type: | Estonian Science Foundation research grant |
| subject: |
1.6-1.9. Chemistry and Molecular Biology 2. Engineering |
| status: | accepted |
| institution: | TU Faculty of Physics and Chemistry |
| head of project: | Sulev Sild |
| duration: | 01.01.2003 - 31.12.2006 |
| description: | The main objective of this project is to develop software system that would make existing QSPR/QSAR methods applicable for large and complex data sets. The present software is practically applicable for research projects that include up to few thousand compounds. The aim of this project is to extend this limit to tens of thousands or even hundreds of thousands of compounds. Another objective f the project is practical testing of developed software on large data sets with different pharmacological and technological properties. The most appropriate and practical approach to solve such computationally intensive task is to use distributed systems. Thus, the design and development of the software will exploit existing GRID standards and infrastructure. The use open standards help to deploy developed software system in different computing centers. In addition, the system can be extended with compatible software modules or be integrated with other software systems. Developed software system will cover following computational tasks: (1) quantum-chemical calculations (semi-empirical and ab initio quantum-chemistry methods), (2) calculation of molecular descriptors, (3) development of linear and nonlinear QSPR/QSAR models (MLR, PLS, ANN, etc.). |
| project group | ||||
|---|---|---|---|---|
| no | name | institution | position | |
| 1. | Sulev Sild | TU Faculty of Physics and Chemistry | researcher | |