Functional structure-based

In addition to property-related filter functions, structure-based filters play a major role in VS. Reactive or toxic group filters are based on dictionaries of undesired chemical moieties and are used to remove compounds from databases that are not... 

Pergushov DV et al. (2012) Advanced functional structures based on interpolyelectrolyte complexes. Adv Polym Sci... 

Advanced Functional Structures Based on Interpolyelectrolyte Complexes... 

The GA was then applied to select those descriptors which give the best classification of the structures when a Kohonen network is used. The objeetive function was based on the quality of the classification done by a neural network for the I educed descriptors. 

Functional insights based on structural relationships can only rise to the level of hypotheses, and these hypotheses must be tested by direct functional experiments. 

In general the relevance of predictions of structure-function relationships based on molecular modeling and structural bioinformatics are threefold. First they can be used to answer the question of which partners (proteins) could interact. Second, predictions generate new hypotheses about binding site, about molecular mechanisms of activation and interaction between two partners, and can lead to new ideas for pharmacological intervention. The third aim is to use the predictions for structure-based drug design. 

---