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Table 1 Deviations between docked and crystallographic conformations

From: Scoring functions and enrichment: a case study on Hsp90

Compounds

GOLD

ChemScore

4BC (no tether)

1.84 [1YC1]/0.38 [1YC3]

1.19 [1YC1]/1.58 [1YC3]

4BC (Thrl84)

1. 62 [1YC1]/0.51 [1YC3]

0.71 [1YC1]/0.98 [1YC3]

43P (no tether)

0.51 [1YC4]

0.64 [1YC4]

43P (Thrl84)

0.78 [1YC4]

1.19 [1YC4]

  1. RMS deviations in Å between the docked conformations of 'active' compounds 4BC and 43P and their corresponding crystallographic conformations (PDB codes: 1YC1, 1YC3, 1YC4).
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BMC Bioinformatics

ISSN: 1471-2105

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