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Table 1 CPU time to query the fifteen million conformer database with a single conformer

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

Method

CPU Time (min.)

 

Average

Minimum

Maximum

ROCS

136

113

216

AR-0.73 (Total) a

1.28

0.33

3.32

AR-0.73 (Screening part)

1.11

0.17

3.13

AR-0.74 (Screening part)

0.65

0.15

1.85

AR-0.75 (Screening part)

0.38

0.11

1.15

Query vs. 5 534 AR Reference Shapes

0.17

0.12

0.27

  1. a Total time includes screening plus the required 5 534 initial alignments between reference shapes and the query.
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BMC Chemistry

ISSN: 2661-801X

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