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.
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%.
Liu
H X
HX
Department of Chemistry, Lanzhou University, Lanzhou 730000, China.
Zhang
R S
RS
Yao
X J
XJ
Liu
M C
MC
Hu
Z D
ZD
Fan
B T
BT
D002264:Carboxylic Acids / Q000737:chemistry / Q000494:pharmacology; D019295:Computational Biology / Q000379:methods*; D015195:Drug Design; D005786:Gene Expression Regulation / Q000187:drug effects; D006801:Humans; D016328:NF-kappa B / Q000037:antagonists & inhibitors* / Q000502:physiology; D011743:Pyrimidines / Q000737:chemistry / Q000494:pharmacology*; D011758:Pyrroles / Q000737:chemistry / Q000494:pharmacology*; D021281:Quantitative Structure-Activity Relationship; D011789:Quantum Theory; D012680:Sensitivity and Specificity; D018808:Transcription Factor AP-1 / Q000037:antagonists & inhibitors* / Q000502:physiology
D002264:Carboxylic Acids; D016328:NF-kappa B; D011743:Pyrimidines; D011758:Pyrroles; D018808:Transcription Factor AP-1