Journal of Computer-Aided Molecular Design

, Volume 22, Issue 3, pp 169–178

Optimization of CAMD techniques 3. Virtual screening enrichment studies: a help or hindrance in tool selection?

Article

DOI: 10.1007/s10822-007-9167-2

Cite this article as:
Good, A.C. & Oprea, T.I. J Comput Aided Mol Des (2008) 22: 169. doi:10.1007/s10822-007-9167-2

Abstract

Over the last few years many articles have been published in an attempt to provide performance benchmarks for virtual screening tools. While this research has imparted useful insights, the myriad variables controlling said studies place significant limits on results interpretability. Here we investigate the effects of these variables, including analysis of calculation setup variation, the effect of target choice, active/decoy set selection (with particular emphasis on the effect of analogue bias) and enrichment data interpretation. In addition the optimization of the publicly available DUD benchmark sets through analogue bias removal is discussed, as is their augmentation through the addition of large diverse data sets collated using WOMBAT.

Keywords

Virtual screening Enrichment Validation Analogue bias Chemotypes DUD WOMBAT 

Copyright information

© Springer Science+Business Media B.V. 2008

Authors and Affiliations

  1. 1.WallingfordUSA
  2. 2.Division of Biocomputing, Department of Biochemistry and Molecular Biology, MSC11 6145University of New Mexico School of MedicineAlbuquerqueUSA

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