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Moreover, the software neither draws compound structures nor computes compound feature values.
A multi-level compound feature representation and recognition approach are presented.
Instead of changing the color of the whole compound, feature values can now be highlighted using translucent spheres that are overlayed over each compound (see e.g. Figure 5).
For the calculation of keyed ECFP_6 fingerprints, each compound substructure, with a maximal diameter of three bonds, is treated as a compound feature.
In strategy I, II and III, the protein feature and compound feature were combined in two sides directly to form the new feature vector (totally 179-dimension).
Existing model libraries of ProcessBuilder were adapted to employ the Variable Molecular Structure Compound feature (VMSC) of gSAFT during process optimization.
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Compound features are listed on the right-hand side.
The contribution was estimated for all compound features considered in the model.
Compound features are learned in a weakly-supervised approach using a data mining algorithm.
Subsequently, the user can select the compound features that are employed within the mapping process.
This is the only feasible method if there are no compound features available.
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