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On the NNRTI set, ProtFP (Feature) ranks 1st in the 70 30 validation and 4th in the LOSO validation, in the ACE inhibitor set it ranks 16th and also in the GPCR set the descriptor ranks 16th.
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This behaviour highlights a limitation in the descriptor set; the models have not identified the activity of the aziridine moiety when described by the CDK fingerprints.
As a set, the descriptors make it possible to evaluate the habitat status of a farm and to track changes occurring due to modified land use and/or management, including agri-environmental measures.
Subsequently, for each possible pair of descriptor sets the difference between the Euclidian distances of each AA pair was calculated, giving rise to a total of 400 inter-amino acid distance differences per descriptor set pair.
Consequently, the sphere exclusion algorithm could maximize the diversity of the training/test sets in the descriptor space used for modeling.
We used PCA to obtain a set of the descriptors that characterized the individual domains.
Using the full stacked set of descriptors (thus without the need of any specific musical descriptor) we achieved 96.19% of accuracy in cross-validation.
Similar to previous experiments on the GPCR set, the performance of the descriptor sets is closely together, with RMSEs in the range 0.464 – 0.476 and R02 in the range 0.789 0.79999.
The set serves as a benchmark as several of the descriptor sets analyzed here were applied to this set in their original publication.
Although represented by the same graph set descriptor it is clear that some graph sets involve different positions on the triamterene molecule and therefore are distinguished by the hydrogen bonds used in their creation.
The QSAM derived Z-scales descriptor set, arguably the most widely used descriptor set in PCM modeling, was intended to be used in research for small peptide drugs.
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com