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Otherwise we separated active references from inactive references and created two profiles.
If the cluster was composed of all active references or all inactive references, we created a single profile to represent the structure feature of that set of compounds.
In addition, the major difference between ISS and ISC is that when querying with the ISS search approach, only active references participate in the step of iterative database screening, while ISC can be considered as the combination of ISS search with all active references and ISS search with all inactive references.
Because an AVE profile is calculated using the fingerprints of all active references of the query compound, PBSS can also be considered as a simple bit-weighting search approach.
If ISS has high specificity in retrieving active compounds, the reverse version of ISS by replacing active references in the neighbor list with inactive references should also retain the ability to identify inactive compounds.
This is because ISC involves inactive references in iterative search, and therefore the false-positive rejection occurs if the maximal similarity score of inactive references are higher that the maximal similarity score of active references.
Similar(49)
active: positive peptides except for active reference.
Both systems are active reference, and product studio quality sound in a compact package.
active reference: positive peptides which are the basis of similarity search with Tanimoto coefficient.
Thus, the set of active reference classes and/or system classes does not change during any segment.
The specific number of active reference and the number of inactive reference of each of 208 active classes are listed in Additional file 1: Table S2.
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CEO of Professional Science Editing for Scientists @ prosciediting.com