Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL247

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL247

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 by Noureddin Sadawi
0 likes downloaded by 0 people , 0 total downloads 0 issues 0 downvotes
Issue #Downvotes for this reason By


Loading wiki
Help us complete this description Edit
This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL247 (TID: 228), and it has 2465 rows and 215 features (not including molecule IDs and class feature: molecule_id and pXC50). The features represent Molecular Descriptors which were generated from SMILES strings. Missing value imputation was applied to this dataset (By choosing the Median). Feature selection was also applied.

217 features

pXC50 (target)numeric897 unique values
0 missing
molecule_id (row identifier)nominal2465 unique values
0 missing
O.numeric185 unique values
0 missing
nOnumeric18 unique values
0 missing
nArNR2numeric3 unique values
0 missing
Eig01_EA.dm.numeric190 unique values
0 missing
SpMax_EA.dm.numeric190 unique values
0 missing
nR11numeric4 unique values
0 missing
C.027numeric5 unique values
0 missing
SpDiam_EA.dm.numeric240 unique values
0 missing
SM08_EA.dm.numeric554 unique values
0 missing
SM15_EA.dm.numeric262 unique values
0 missing
SM06_EA.dm.numeric596 unique values
0 missing
nPyridinesnumeric4 unique values
0 missing
SM14_EA.dm.numeric440 unique values
0 missing
SM12_EA.dm.numeric464 unique values
0 missing
SM10_EA.dm.numeric508 unique values
0 missing
SM13_EA.dm.numeric275 unique values
0 missing
P_VSA_m_3numeric296 unique values
0 missing
nArCONR2numeric3 unique values
0 missing
SaaNnumeric1044 unique values
0 missing
N.075numeric7 unique values
0 missing
NaaNnumeric7 unique values
0 missing
H.049numeric6 unique values
0 missing
nR07numeric3 unique values
0 missing
SM04_EA.dm.numeric637 unique values
0 missing
Eig01_AEA.dm.numeric664 unique values
0 missing
SpMax_AEA.dm.numeric664 unique values
0 missing
SM11_EA.dm.numeric284 unique values
0 missing
Eig01_EA.ed.numeric884 unique values
0 missing
SM10_AEA.dm.numeric884 unique values
0 missing
SpMax_EA.ed.numeric884 unique values
0 missing
SM05_EA.dm.numeric272 unique values
0 missing
X5Avnumeric51 unique values
0 missing
P_VSA_p_2numeric636 unique values
0 missing
RFDnumeric47 unique values
0 missing
NssOnumeric8 unique values
0 missing
Rbridnumeric9 unique values
0 missing
GATS5pnumeric686 unique values
0 missing
SpDiam_EA.ed.numeric969 unique values
0 missing
NdsCHnumeric9 unique values
0 missing
X4Avnumeric78 unique values
0 missing
SM09_EA.dm.numeric295 unique values
0 missing
nBnznumeric9 unique values
0 missing
nCconjnumeric10 unique values
0 missing
P_VSA_i_4numeric304 unique values
0 missing
C.017numeric5 unique values
0 missing
nR.Ctnumeric5 unique values
0 missing
D.Dtr11numeric324 unique values
0 missing
TPSA.Tot.numeric776 unique values
0 missing
O.057numeric8 unique values
0 missing
SAdonnumeric102 unique values
0 missing
P_VSA_LogP_6numeric221 unique values
0 missing
SddssSnumeric177 unique values
0 missing
SIC2numeric327 unique values
0 missing
SssssSinumeric83 unique values
0 missing
NssssSinumeric4 unique values
0 missing
Si.111numeric4 unique values
0 missing
GATS2pnumeric667 unique values
0 missing
RCInumeric57 unique values
0 missing
Eig03_AEA.dm.numeric888 unique values
0 missing
MATS1vnumeric221 unique values
0 missing
nR.Csnumeric8 unique values
0 missing
N.073numeric3 unique values
0 missing
nROHnumeric7 unique values
0 missing
SpDiam_AEA.dm.numeric686 unique values
0 missing
SsOHnumeric763 unique values
0 missing
GATS3pnumeric630 unique values
0 missing
SpDiam_EA.bo.numeric655 unique values
0 missing
SM07_EA.dm.numeric300 unique values
0 missing
MAXDNnumeric1522 unique values
0 missing
MATS5vnumeric603 unique values
0 missing
SM03_EA.dm.numeric161 unique values
0 missing
SIC3numeric287 unique values
0 missing
SpAD_EA.dm.numeric673 unique values
0 missing
SssCH2numeric1650 unique values
0 missing
BIC3numeric253 unique values
0 missing
SpMax2_Bh.p.numeric383 unique values
0 missing
BIC5numeric214 unique values
0 missing
X3Avnumeric147 unique values
0 missing
P_VSA_e_5numeric211 unique values
0 missing
nSO3numeric2 unique values
0 missing
SIC5numeric249 unique values
0 missing
Eig01_AEA.ed.numeric624 unique values
0 missing
SpMax_AEA.ed.numeric624 unique values
0 missing
SpMax1_Bh.s.numeric214 unique values
0 missing
GATS3mnumeric680 unique values
0 missing
C.029numeric5 unique values
0 missing
D.Dtr07numeric303 unique values
0 missing
C.011numeric4 unique values
0 missing
C.016numeric7 unique values
0 missing
P_VSA_s_6numeric773 unique values
0 missing
Eig02_AEA.ed.numeric700 unique values
0 missing
GATS2mnumeric559 unique values
0 missing
P_VSA_MR_1numeric128 unique values
0 missing
CATS2D_02_NLnumeric8 unique values
0 missing
SpMAD_AEA.dm.numeric333 unique values
0 missing
Eig03_AEA.ed.numeric809 unique values
0 missing
nN.CO.2numeric3 unique values
0 missing
Minumeric94 unique values
0 missing
CATS2D_04_APnumeric7 unique values
0 missing
Eig05_AEA.dm.numeric1070 unique values
0 missing
X2Avnumeric188 unique values
0 missing
SpMax3_Bh.p.numeric688 unique values
0 missing
BIC4numeric231 unique values
0 missing
GATS2vnumeric532 unique values
0 missing
nDBnumeric13 unique values
0 missing
CATS2D_01_ANnumeric11 unique values
0 missing
CATS2D_01_DNnumeric7 unique values
0 missing
SM11_EA.ed.numeric1136 unique values
0 missing
Chi1_EA.dm.numeric1750 unique values
0 missing
CIC5numeric712 unique values
0 missing
CATS2D_03_NLnumeric9 unique values
0 missing
SpMin1_Bh.s.numeric388 unique values
0 missing
SpMax1_Bh.m.numeric442 unique values
0 missing
SsFnumeric439 unique values
0 missing
GATS8inumeric765 unique values
0 missing
MATS1enumeric412 unique values
0 missing
GATS5vnumeric630 unique values
0 missing
CIC4numeric738 unique values
0 missing
Eig04_EA.dm.numeric174 unique values
0 missing
P_VSA_LogP_7numeric162 unique values
0 missing
SIC4numeric263 unique values
0 missing
ATSC1snumeric2072 unique values
0 missing
SpMax1_Bh.e.numeric313 unique values
0 missing
P_VSA_MR_5numeric1004 unique values
0 missing
MATS3mnumeric519 unique values
0 missing
SsNH2numeric283 unique values
0 missing
CATS2D_08_PLnumeric10 unique values
0 missing
CATS2D_07_PLnumeric9 unique values
0 missing
P_VSA_v_2numeric766 unique values
0 missing
DLS_06numeric6 unique values
0 missing
P_VSA_e_3numeric245 unique values
0 missing
SpMax3_Bh.m.numeric695 unique values
0 missing
PDInumeric241 unique values
0 missing
GATS6mnumeric800 unique values
0 missing
GATS3vnumeric569 unique values
0 missing
C.018numeric4 unique values
0 missing
nRCOORnumeric4 unique values
0 missing
nFnumeric7 unique values
0 missing
NsFnumeric7 unique values
0 missing
GATS8enumeric1059 unique values
0 missing
piPC10numeric1219 unique values
0 missing
SM10_EA.ed.numeric1140 unique values
0 missing
MATS8vnumeric802 unique values
0 missing
BLInumeric497 unique values
0 missing
O.060numeric6 unique values
0 missing
SaasCnumeric1852 unique values
0 missing
NsOHnumeric9 unique values
0 missing
GATS2inumeric663 unique values
0 missing
C.019numeric3 unique values
0 missing
H.046numeric36 unique values
0 missing
GATS5enumeric914 unique values
0 missing
Eig03_EA.ed.numeric1032 unique values
0 missing
SM12_AEA.dm.numeric1032 unique values
0 missing
NdssCnumeric12 unique values
0 missing
TPSA.NO.numeric701 unique values
0 missing
Eig04_AEA.dm.numeric977 unique values
0 missing
nCb.numeric17 unique values
0 missing
SPInumeric1427 unique values
0 missing
NsssNnumeric7 unique values
0 missing
X1Avnumeric224 unique values
0 missing
MATS5pnumeric545 unique values
0 missing
Eig05_EA.bo.numeric823 unique values
0 missing
SM15_AEA.ri.numeric823 unique values
0 missing
MATS5mnumeric655 unique values
0 missing
ATS8mnumeric1560 unique values
0 missing
SpMax6_Bh.s.numeric954 unique values
0 missing
GGI8numeric543 unique values
0 missing
CATS2D_06_DLnumeric15 unique values
0 missing
N.numeric145 unique values
0 missing
MATS8snumeric670 unique values
0 missing
Eig14_AEA.dm.numeric1226 unique values
0 missing
P_VSA_LogP_4numeric474 unique values
0 missing
MATS3vnumeric521 unique values
0 missing
GATS8snumeric1110 unique values
0 missing
SdOnumeric1559 unique values
0 missing
Psi_e_Anumeric940 unique values
0 missing
Psi_i_Anumeric940 unique values
0 missing
CATS2D_01_NLnumeric5 unique values
0 missing
GATS5snumeric976 unique values
0 missing
SM08_EA.ed.numeric1170 unique values
0 missing
X4Anumeric66 unique values
0 missing
P_VSA_e_6numeric7 unique values
0 missing
X.numeric104 unique values
0 missing
SM11_EAnumeric1133 unique values
0 missing
SsssNnumeric962 unique values
0 missing
nArCOORnumeric3 unique values
0 missing
SM02_EA.dm.numeric581 unique values
0 missing
GATS3inumeric620 unique values
0 missing
RBNnumeric26 unique values
0 missing
SdsCHnumeric484 unique values
0 missing
DLS_consnumeric65 unique values
0 missing
Eig15_AEA.dm.numeric1245 unique values
0 missing
ATS8vnumeric1490 unique values
0 missing
BACnumeric208 unique values
0 missing
SpMax1_Bh.p.numeric377 unique values
0 missing
ATS7pnumeric1355 unique values
0 missing
nCIRnumeric17 unique values
0 missing
O.059numeric7 unique values
0 missing
nNnumeric14 unique values
0 missing
ATS7mnumeric1449 unique values
0 missing
GATS1snumeric575 unique values
0 missing
SssOnumeric939 unique values
0 missing
Eig02_EAnumeric598 unique values
0 missing
SM10_AEA.bo.numeric598 unique values
0 missing
S3Knumeric1674 unique values
0 missing
SM14_AEA.ed.numeric1122 unique values
0 missing
BIC2numeric311 unique values
0 missing
GATS6snumeric945 unique values
0 missing
SpMax1_Bh.v.numeric340 unique values
0 missing
SRW07numeric38 unique values
0 missing
SpMax1_Bh.i.numeric301 unique values
0 missing
P_VSA_MR_2numeric366 unique values
0 missing
SM12_AEA.ed.numeric1129 unique values
0 missing
Eig12_AEA.ed.numeric893 unique values
0 missing
Eig09_EA.ed.numeric1105 unique values
0 missing

62 properties

2465
Number of instances (rows) of the dataset.
217
Number of attributes (columns) of the dataset.
0
Number of distinct values of the target attribute (if it is nominal).
0
Number of missing values in the dataset.
0
Number of instances with at least one value missing.
216
Number of numeric attributes.
1
Number of nominal attributes.
Average entropy of the attributes.
Number of instances belonging to the least frequent class.
0.45
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
13.49
Mean kurtosis among attributes of the numeric type.
0
Number of binary attributes.
First quartile of mutual information between the nominal attributes and the target attribute.
10.08
Mean of means among attributes of the numeric type.
0.41
First quartile of skewness among attributes of the numeric type.
Average mutual information between the nominal attributes and the target attribute.
0.26
First quartile of standard deviation of attributes of the numeric type.
-0.16
Average class difference between consecutive instances.
An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.
Second quartile (Median) of entropy among attributes.
Entropy of the target attribute values.
Average number of distinct values among the attributes of the nominal type.
4.09
Second quartile (Median) of kurtosis among attributes of the numeric type.
0.09
Number of attributes divided by the number of instances.
1.68
Mean skewness among attributes of the numeric type.
1.57
Second quartile (Median) of means among attributes of the numeric type.
Number of attributes needed to optimally describe the class (under the assumption of independence among attributes). Equals ClassEntropy divided by MeanMutualInformation.
7.03
Mean standard deviation of attributes of the numeric type.
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
Percentage of instances belonging to the most frequent class.
Minimal entropy among attributes.
1.25
Second quartile (Median) of skewness among attributes of the numeric type.
Number of instances belonging to the most frequent class.
-1.44
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
0.81
Second quartile (Median) of standard deviation of attributes of the numeric type.
Maximum entropy among attributes.
320.72
Maximum kurtosis among attributes of the numeric type.
-0.41
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
206.1
Maximum of means among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
0
Percentage of missing values.
10.23
Third quartile of kurtosis among attributes of the numeric type.
Maximum mutual information between the nominal attributes and the target attribute.
The minimal number of distinct values among attributes of the nominal type.
99.54
Percentage of numeric attributes.
5.94
Third quartile of means among attributes of the numeric type.
The maximum number of distinct values among attributes of the nominal type.
-7.47
Minimum skewness among attributes of the numeric type.
0.46
Percentage of nominal attributes.
Third quartile of mutual information between the nominal attributes and the target attribute.
17.6
Maximum skewness among attributes of the numeric type.
0.01
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
2.5
Third quartile of skewness among attributes of the numeric type.
149.57
Maximum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
0.8
First quartile of kurtosis among attributes of the numeric type.
2.37
Third quartile of standard deviation of attributes of the numeric type.

12 tasks

2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
Define a new task