PMID- 21774552
OWN - NLM
STAT- MEDLINE
DCOM- 20120214
LR  - 20161125
IS  - 1549-960X (Electronic)
IS  - 1549-9596 (Linking)
VI  - 51
IP  - 10
DP  - 2011 Oct 24
TI  - DEKOIS: demanding evaluation kits for objective in silico screening--a versatile 
      tool for benchmarking docking programs and scoring functions.
PG  - 2650-65
LID - 10.1021/ci2001549 [doi]
AB  - For widely applied in silico screening techniques success depends on the rational 
      selection of an appropriate method. We herein present a fast, versatile, and 
      robust method to construct demanding evaluation kits for objective in silico 
      screening (DEKOIS). This automated process enables creating tailor-made decoy 
      sets for any given sets of bioactives. It facilitates a target-dependent 
      validation of docking algorithms and scoring functions helping to save time and 
      resources. We have developed metrics for assessing and improving decoy set 
      quality and employ them to investigate how decoy embedding affects docking. We 
      demonstrate that screening performance is target-dependent and can be impaired by 
      latent actives in the decoy set (LADS) or enhanced by poor decoy embedding. The 
      presented method allows extending and complementing the collection of publicly 
      available high quality decoy sets toward new target space. All present and future 
      DEKOIS data sets will be made accessible at www.dekois.com.
FAU - Vogel, Simon M
AU  - Vogel SM
AD  - Laboratory for Molecular Design and Pharmaceutical Biophysics, Department of 
      Pharmaceutical and Medicinal Chemistry, Institute of Pharmacy, Eberhard Karls 
      University Tuebingen, Auf der Morgenstelle 8, 72076 Tuebingen, Germany.
FAU - Bauer, Matthias R
AU  - Bauer MR
FAU - Boeckler, Frank M
AU  - Boeckler FM
LA  - eng
PT  - Journal Article
DEP - 20110818
PL  - United States
TA  - J Chem Inf Model
JT  - Journal of chemical information and modeling
JID - 101230060
RN  - 0 (Ligands)
RN  - 0 (Proteins)
SB  - IM
MH  - Benchmarking/*methods
MH  - Chemical Phenomena
MH  - Computational Biology/*methods
MH  - Databases, Factual
MH  - Drug Evaluation, Preclinical/*methods
MH  - Humans
MH  - Ligands
MH  - *Models, Molecular
MH  - Protein Conformation
MH  - Proteins/chemistry/metabolism
MH  - ROC Curve
EDAT- 2011/07/22 06:00
MHDA- 2012/02/15 06:00
CRDT- 2011/07/22 06:00
PHST- 2011/07/22 06:00 [entrez]
PHST- 2011/07/22 06:00 [pubmed]
PHST- 2012/02/15 06:00 [medline]
AID - 10.1021/ci2001549 [doi]
PST - ppublish
SO  - J Chem Inf Model. 2011 Oct 24;51(10):2650-65. doi: 10.1021/ci2001549. Epub 2011 
      Aug 18.