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Table 1 Different 3-D similarity search (or analysis) scenarios considered

From: Effects of multiple conformers per compound upon 3-D similarity search and bioassay data analysis

Search Scenario Query Conformer model Description
A Compound Single conformer Similarity scores for a compound “query” compared to those of the “database” compounds, both computed using a single conformer per compound.
B Compound Multiple conformer, All-conformer-pair approach Similarity scores that one may expect when each “query” conformer is compared to a set of multiple diverse conformers of the “database” compounds, using the “all-conformer-pair” approach. That is, all unique conformer pairs contribute to the average and standard deviation of the resulting similarity scores.
C Conformer Multiple conformer, All-conformer-pair approach Similarity scores that one may expect when a single “query” conformer is compared to a set of multiple diverse conformers of the “database” compounds, using the “all-conformer-pair” approach. That is, all unique conformer pairs contribute to the average and standard deviation of the resulting similarity scores.
D Conformer Multiple conformer, Best-conformer-pair approach Similarity scores that one may expect when a single “query” conformer is compared to a set of multiple diverse conformers of the “database” compounds using the “best-conformer-pair” approach. That is, only the conformer pair with the greatest similarity per conformer-compound pair contributes to the average and standard deviation of the resulting similarity scores.
E Compound Multiple conformer, Best-conformer-pair approach Similarity scores that one may expect when each “query” conformer is compared to a set of multiple diverse conformers of the “database” compounds using the “best-conformer-pair” approach. That is, only the conformer pair with the greatest similarity per compound-compound pair contributes to the average and standard deviation of the resulting similarity scores.
  1. Five different conformer handling scenarios considered in this study, where the 3-D similarity “query” is the entity being compared to a “database” of compound conformers.