Without requiring an active query from the user, it offers information like the current weather, the length of her upcoming commute, information about upcoming flights, sports scores, and more.
A benchmark was also performed with LECs only (LEC of active query molecules and LECs in the target set).
The Tanimoto similarity between the active query and these compounds is displayed to the right of the compound name.
Each active query molecule retrieved on average 6.48 hits not returned by screening with the topological (circular) fingerprints.
The first structure in the top left corner is an active query molecule from DUD-E target AA2AR.
With these routing approaches and some additional design on higher layers, an active query service can be implemented.
Continuous on-line tuning (COLT) [35] is a framework which adjusts the system configuration in order to maximize query performance with respect to the active query set.
However, this did not improve the screening performance at all, possibly because decoys are more likely to be similar to higher energy conformers of an active query molecule.
Another important question is whether using all conformers of an active query molecule would improve performance further compared to just using the Lowest Energy Conformer LECC).
Molecules in the top few ranks of a sorted database are expected to be very similar to the biologically active query molecules in the training set and are thus assigned a higher probability of being active.
