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Finally, we have shown that inconsistency exists between the structural representations of compounds that are linked via cross-references within databases.
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The differences in conformation between XylE (green) and GLUT1 (red) invariant residues are clearly depicted in the structural representations of Fig. 7.
The structural representations, and the taxonomic tree are illustrated.
PDB identifiers are shown below the structural representations.
In contrast, non-random landscapes suggest that there is a real association between the observed activity and the chemical space defined by the structural representation(s).
One interpretation of such landscapes that emerge from the current approach is that they are "artifacts" and the structural representation does not reliably encode a real SAR; in other words, since similar landscapes can be generated from randomized activity and structural data there is no true connection between the structural features captured by the representation and the activity data.
Statistical molecular design was used to verify the structural representation.
The structural representation imitates the biological evolution of living organisms, and emulates naturally occurring genetic operations.
In further experiments, we confirmed the dissociation between sensory and structural representations on the basis of their time course (Experiment 2) and spatial frame of reference (Experiment 4).
In Experiment 2 we aimed to dissociate the time-courses of the sensory and structural representations involved in the intermanual in-between task by introducing an intermanual delay during stimulation.
While the importance of data quality control in chemical resources has been discussed previously [5 7, 9], to our knowledge this is the first study to assess the consistency of structural representations of systematic identifiers within and between small-molecule databases.
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