PMID- 14667231
OWN - NLM
STAT- MEDLINE
DCOM- 20040120
LR  - 20061115
IS  - 0022-2623 (Print)
IS  - 0022-2623 (Linking)
VI  - 46
IP  - 26
DP  - 2003 Dec 18
TI  - Improving structure-based virtual screening by multivariate analysis of scoring 
      data.
PG  - 5781-9
AB  - Three different multivariate statistical methods, PLS discriminant analysis, 
      rule-based methods, and Bayesian classification, have been applied to 
      multidimensional scoring data from four different target proteins: estrogen 
      receptor alpha (ERalpha), matrix metalloprotease 3 (MMP3), factor Xa (fXa), and 
      acetylcholine esterase (AChE). The purpose was to build classifiers able to 
      discriminate between active and inactive compounds, given a structure-based 
      virtual screen. Seven different scoring functions were used to generate the 
      scoring matrices. The classifiers were compared to classical consensus scoring 
      and single scoring functions. The classifiers show a superior performance, with 
      rule-based methods being most effective. The precision of correctly predicting an 
      active compound is about 90% for three of the targets and about 25% for 
      acetylcholine esterase. On the basis of these results, a new two-stage approach 
      is suggested for structure-based virtual screening where limited activity 
      information is available.
FAU - Jacobsson, Micael
AU  - Jacobsson M
AD  - Structural Chemistry, Biovitrum AB, SE-112 76 Stockholm, Sweden. 
      micael.jacobsson@biovitrum.com
FAU - Liden, Per
AU  - Liden P
FAU - Stjernschantz, Eva
AU  - Stjernschantz E
FAU - Bostrom, Henrik
AU  - Bostrom H
FAU - Norinder, Ulf
AU  - Norinder U
LA  - eng
PT  - Comparative Study
PT  - Journal Article
PL  - United States
TA  - J Med Chem
JT  - Journal of medicinal chemistry
JID - 9716531
RN  - 0 (Estrogen Receptor alpha)
RN  - 0 (Ligands)
RN  - 0 (Receptors, Estrogen)
RN  - EC 3.1.1.7 (Acetylcholinesterase)
RN  - EC 3.4.21.6 (Factor Xa)
RN  - EC 3.4.24.17 (Matrix Metalloproteinase 3)
SB  - IM
MH  - Acetylcholinesterase/chemistry
MH  - Binding Sites
MH  - Estrogen Receptor alpha
MH  - Factor Xa/chemistry
MH  - Ligands
MH  - Matrix Metalloproteinase 3/chemistry
MH  - *Multivariate Analysis
MH  - *Quantitative Structure-Activity Relationship
MH  - Receptors, Estrogen/chemistry
EDAT- 2003/12/12 05:00
MHDA- 2004/01/21 05:00
CRDT- 2003/12/12 05:00
PHST- 2003/12/12 05:00 [pubmed]
PHST- 2004/01/21 05:00 [medline]
PHST- 2003/12/12 05:00 [entrez]
AID - 10.1021/jm030896t [doi]
PST - ppublish
SO  - J Med Chem. 2003 Dec 18;46(26):5781-9. doi: 10.1021/jm030896t.