Molecular Engineering

The primary task of this part of the system is to provide design principles for the next-generation molecular engineering tools. Molecular engineering is the design of molecular compounds and materials with predefined target properties.
The design of molecular compounds relies on the knowledge that the properties of compounds are determined by the properties of the molecular fragments and their interaction. Molecular engineering makes use of this fact by building candidates for chemical compounds with predetermined target properties from appropriate fragments according to established rules. All constructed candidate structures are validated by quantitative structure-property/activity relationship (QSPR/QSAR) models. This process involves a large number of calculations in a single design task, thus the Grid approach is vital. Finally, a small subset of candidate structures that match the predefined target properties are selected for experimental laboratory testing.
Currently we have the following components available:

1. A fragment library with building blocks for the generation of molecular structures.
2. Structure enumeration software for the construction of molecular structures from fragment structures.
3. Prediction software that can be used for the rapid validation of candidate structures.
The managing partner for Molecular Engineering is University of Tartu.