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J Comput Aided Mol Des. 2012 Jun;26(6):737-48. doi: 10.1007/s10822-012-9551-4. Epub 2012 Feb 28.

Pose prediction and virtual screening performance of GOLD scoring functions in a standardized test.

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1
Cambridge Crystallographic Data Centre, 12 Union Rd, Cambridge, CB2 1EZ, UK. john@ccdc.cam.ac.uk

Abstract

The performance of all four GOLD scoring functions has been evaluated for pose prediction and virtual screening under the standardized conditions of the comparative docking and scoring experiment reported in this Edition. Excellent pose prediction and good virtual screening performance was demonstrated using unmodified protein models and default parameter settings. The best performing scoring function for both pose prediction and virtual screening was demonstrated to be the recently introduced scoring function ChemPLP. We conclude that existing docking programs already perform close to optimally in the cognate pose prediction experiments currently carried out and that more stringent pose prediction tests should be used in the future. These should employ cross-docking sets. Evaluation of virtual screening performance remains problematic and much remains to be done to improve the usefulness of publically available active and decoy sets for virtual screening. Finally we suggest that, for certain target/scoring function combinations, good enrichment may sometimes be a consequence of 2D property recognition rather than a modelling of the correct 3D interactions.

PMID:
22371207
DOI:
10.1007/s10822-012-9551-4
[Indexed for MEDLINE]
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