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Table 2 Average compound hit list size resulting from querying the fifteen million conformer database with a single conformer

From: Fast 3D shape screening of large chemical databases through alignment-recycling

Method

Shape Tanimoto Threshold

 

0.75

0.80

0.85

ROCS

164 337.3

45 596.5

7 886.8

AR-0.73

135 505.9

36 670.3

6 267.1

Ratio (AR-0.73/ROCS)

82.5%

80.4%

79.5%