PMID- 12870922
OWN - NLM
STAT- MEDLINE
DCOM- 20031211
LR  - 20061115
IS  - 0095-2338 (Print)
IS  - 0095-2338 (Linking)
VI  - 43
IP  - 4
DP  - 2003 Jul-Aug
TI  - QSAR study of ethyl 
      2-[(3-methyl-2,5-dioxo(3-pyrrolinyl))amino]-4-(trifluoromethyl) 
      pyrimidine-5-carboxylate: an inhibitor of AP-1 and NF-kappa B mediated gene 
      expression based on support vector machines.
PG  - 1288-96
AB  - The support vector machine, as a novel type of learning machine, for the first 
      time, was used to develop a QSAR model of 57 analogues of ethyl 
      2-[(3-methyl-2,5-dioxo(3-pyrrolinyl))amino]-4-(trifluoromethyl)pyrimidine-5-carboxylate 
      (EPC), an inhibitor of AP-1 and NF-kappa B mediated gene expression, based on 
      calculated quantum chemical parameters. The quantum chemical parameters involved 
      in the model are Kier and Hall index (order3) (KHI3), Information content (order 
      0) (IC0), YZ Shadow (YZS) and Max partial charge for an N atom (MaxPCN), Min 
      partial charge for an N atom (MinPCN). The mean relative error of the training 
      set, the validation set, and the testing set is 1.35%, 1.52%, and 2.23%, 
      respectively, and the maximum relative error is less than 5.00%.
FAU - Liu, H X
AU  - Liu HX
AD  - Department of Chemistry, Lanzhou University, Lanzhou 730000, China.
FAU - Zhang, R S
AU  - Zhang RS
FAU - Yao, X J
AU  - Yao XJ
FAU - Liu, M C
AU  - Liu MC
FAU - Hu, Z D
AU  - Hu ZD
FAU - Fan, B T
AU  - Fan BT
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
PL  - United States
TA  - J Chem Inf Comput Sci
JT  - Journal of chemical information and computer sciences
JID - 7505012
RN  - 0 (Carboxylic Acids)
RN  - 0 (NF-kappa B)
RN  - 0 (Pyrimidines)
RN  - 0 (Pyrroles)
RN  - 0 (Transcription Factor AP-1)
SB  - IM
MH  - Carboxylic Acids/chemistry/pharmacology
MH  - Computational Biology/*methods
MH  - Drug Design
MH  - Gene Expression Regulation/drug effects
MH  - Humans
MH  - NF-kappa B/*antagonists & inhibitors/physiology
MH  - Pyrimidines/chemistry/*pharmacology
MH  - Pyrroles/chemistry/*pharmacology
MH  - Quantitative Structure-Activity Relationship
MH  - Quantum Theory
MH  - Sensitivity and Specificity
MH  - Transcription Factor AP-1/*antagonists & inhibitors/physiology
EDAT- 2003/07/23 05:00
MHDA- 2003/12/12 05:00
CRDT- 2003/07/23 05:00
PHST- 2003/07/23 05:00 [pubmed]
PHST- 2003/12/12 05:00 [medline]
PHST- 2003/07/23 05:00 [entrez]
AID - 10.1021/ci0340355 [doi]
PST - ppublish
SO  - J Chem Inf Comput Sci. 2003 Jul-Aug;43(4):1288-96. doi: 10.1021/ci0340355.