Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL256

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL256

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 by Noureddin Sadawi
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This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL256 (TID: 280), and it has 3438 rows and 144 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.

146 features

pXC50 (target)numeric1603 unique values
0 missing
Created with Highcharts 5.0.724681012
molecule_id (row identifier)nominal3438 unique values
0 missing
SpDiam_EA.ed.numeric1015 unique values
0 missing
Created with Highcharts 5.0.71015202530
Eig01_EA.ed.numeric826 unique values
0 missing
SM10_AEA.dm.numeric826 unique values
0 missing
SpMax_EA.ed.numeric826 unique values
0 missing
SpDiam_EA.bo.numeric557 unique values
0 missing
Eig01_EA.bo.numeric555 unique values
0 missing
SM11_AEA.ri.numeric555 unique values
0 missing
SpMax_EA.bo.numeric555 unique values
0 missing
Eig01_AEA.ed.numeric557 unique values
0 missing
SpMax_AEA.ed.numeric557 unique values
0 missing
SRW09numeric191 unique values
0 missing
nN.CO.2numeric2 unique values
0 missing
P_VSA_i_4numeric484 unique values
0 missing
Eig02_AEA.bo.numeric658 unique values
0 missing
P_VSA_e_3numeric409 unique values
0 missing
Eig01_AEA.ri.numeric524 unique values
0 missing
SpMax_AEA.ri.numeric524 unique values
0 missing
Eig01_AEA.dm.numeric694 unique values
0 missing
SpMax_AEA.dm.numeric694 unique values
0 missing
SM11_EA.dm.numeric266 unique values
0 missing
SpDiam_EA.ri.numeric598 unique values
0 missing
Eig01_AEA.bo.numeric442 unique values
0 missing
SpMax_AEA.bo.numeric442 unique values
0 missing
nBMnumeric42 unique values
0 missing
Ucnumeric42 unique values
0 missing
Eig01_EA.ri.numeric547 unique values
0 missing
SpMax_EA.ri.numeric547 unique values
0 missing
P_VSA_m_2numeric2702 unique values
0 missing
Eig02_AEA.ed.numeric754 unique values
0 missing
C.035numeric3 unique values
0 missing
N.070numeric3 unique values
0 missing
piPC09numeric1502 unique values
0 missing
SpDiam_AEA.dm.numeric694 unique values
0 missing
C.042numeric3 unique values
0 missing
piPC10numeric1598 unique values
0 missing
SM15_EA.ed.numeric1340 unique values
0 missing
GATS4vnumeric514 unique values
0 missing
SM12_EA.dm.numeric506 unique values
0 missing
SpMax1_Bh.i.numeric302 unique values
0 missing
nArNHRnumeric3 unique values
0 missing
SM13_EA.dm.numeric262 unique values
0 missing
SAdonnumeric150 unique values
0 missing
P_VSA_MR_3numeric55 unique values
0 missing
P_VSA_s_5numeric75 unique values
0 missing
SM14_EA.ed.numeric1349 unique values
0 missing
piPC06numeric1236 unique values
0 missing
Eig01_EAnumeric475 unique values
0 missing
SM09_AEA.bo.numeric475 unique values
0 missing
SpDiam_EAnumeric474 unique values
0 missing
SpMax_EAnumeric475 unique values
0 missing
SM12_EA.ed.numeric1384 unique values
0 missing
NaaaCnumeric8 unique values
0 missing
nR.C.numeric4 unique values
0 missing
SM13_EA.ed.numeric1380 unique values
0 missing
Eta_FLnumeric2328 unique values
0 missing
SpDiam_AEA.ri.numeric591 unique values
0 missing
ARRnumeric338 unique values
0 missing
JGI2numeric91 unique values
0 missing
C.022numeric4 unique values
0 missing
SM09_EA.dm.numeric284 unique values
0 missing
NtsCnumeric4 unique values
0 missing
Eig03_EA.ri.numeric818 unique values
0 missing
Eig09_EAnumeric1080 unique values
0 missing
SM03_AEA.dm.numeric1080 unique values
0 missing
SM14_EA.bo.numeric1332 unique values
0 missing
SpMaxA_EA.ri.numeric172 unique values
0 missing
Eig09_EA.bo.numeric1222 unique values
0 missing
SM06_EA.bo.numeric1081 unique values
0 missing
SM14_EA.dm.numeric467 unique values
0 missing
SpMax1_Bh.e.numeric290 unique values
0 missing
C.005numeric7 unique values
0 missing
Eig09_EA.ri.numeric1173 unique values
0 missing
SpDiam_AEA.ed.numeric852 unique values
0 missing
SIC4numeric237 unique values
0 missing
Eig09_AEA.dm.numeric1255 unique values
0 missing
Eig15_AEA.bo.numeric1264 unique values
0 missing
SMTIVnumeric2974 unique values
0 missing
Eig09_AEA.ri.numeric1211 unique values
0 missing
SpMaxA_EAnumeric178 unique values
0 missing
nCspnumeric5 unique values
0 missing
X5solnumeric2162 unique values
0 missing
ATS2snumeric1106 unique values
0 missing
SpAD_AEA.bo.numeric2489 unique values
0 missing
Eig03_AEA.ri.numeric816 unique values
0 missing
SpMax1_Bh.s.numeric250 unique values
0 missing
piPC01numeric131 unique values
0 missing
SCBOnumeric131 unique values
0 missing
C.006numeric13 unique values
0 missing
SM11_EA.ed.numeric1408 unique values
0 missing
X2numeric2072 unique values
0 missing
ZM1Kupnumeric2677 unique values
0 missing
CIC4numeric829 unique values
0 missing
SpAD_AEA.dm.numeric2952 unique values
0 missing
Eta_Fnumeric3189 unique values
0 missing
GMTIVnumeric3029 unique values
0 missing
PCDnumeric1661 unique values
0 missing
Eig08_AEA.ri.numeric1231 unique values
0 missing
RDSQnumeric2409 unique values
0 missing
Eig11_AEA.ed.numeric1151 unique values
0 missing
Eig12_AEA.ed.numeric1118 unique values
0 missing
MATS2snumeric549 unique values
0 missing
GMTInumeric2276 unique values
0 missing
piPC07numeric1335 unique values
0 missing
Eig08_EA.ri.numeric1178 unique values
0 missing
MATS4vnumeric494 unique values
0 missing
X2solnumeric2232 unique values
0 missing
Chi1_AEA.bo.numeric1898 unique values
0 missing
Chi1_AEA.dm.numeric1898 unique values
0 missing
Chi1_AEA.ed.numeric1898 unique values
0 missing
Chi1_AEA.ri.numeric1898 unique values
0 missing
Chi1_EAnumeric1898 unique values
0 missing
CATS2D_07_DDnumeric5 unique values
0 missing
Eig14_AEA.bo.numeric1221 unique values
0 missing
Chi1_EA.ed.numeric1873 unique values
0 missing
NssCH2numeric22 unique values
0 missing
Vindexnumeric305 unique values
0 missing
Psi_e_1numeric2274 unique values
0 missing
SpAD_EA.ri.numeric3097 unique values
0 missing
piPC08numeric1427 unique values
0 missing
SM15_EA.bo.numeric1354 unique values
0 missing
MPC01numeric64 unique values
0 missing
MWC01numeric64 unique values
0 missing
nBOnumeric64 unique values
0 missing
SRW02numeric64 unique values
0 missing
CATS2D_07_DAnumeric9 unique values
0 missing
SpMax7_Bh.s.numeric1213 unique values
0 missing
Eig02_EAnumeric673 unique values
0 missing
SM10_AEA.bo.numeric673 unique values
0 missing
nRCONHRnumeric5 unique values
0 missing
SpMin2_Bh.i.numeric451 unique values
0 missing
Psi_e_0numeric2514 unique values
0 missing
D.Dtr03numeric215 unique values
0 missing
Dznumeric502 unique values
0 missing
C.034numeric5 unique values
0 missing
HDcpxnumeric336 unique values
0 missing
IDMnumeric1436 unique values
0 missing
Psi_i_snumeric1161 unique values
0 missing
nTBnumeric3 unique values
0 missing
BIDnumeric189 unique values
0 missing
Eig03_EA.ed.numeric1379 unique values
0 missing
SM12_AEA.dm.numeric1379 unique values
0 missing
CATS2D_04_DDnumeric8 unique values
0 missing
Eig02_EA.bo.numeric724 unique values
0 missing
SM12_AEA.ri.numeric724 unique values
0 missing

62 properties

3438
Number of instances (rows) of the dataset.
146
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.
145
Number of numeric attributes.
1
Number of nominal attributes.
20.88
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.
1.48
Third quartile of skewness among attributes of the numeric type.
60980.22
Maximum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
1.72
First quartile of kurtosis among attributes of the numeric type.
2.2
Third quartile of standard deviation of attributes of the numeric type.
Average entropy of the attributes.
Number of instances belonging to the least frequent class.
1.68
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
18.45
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.
527.12
Mean of means among attributes of the numeric type.
-0.4
First quartile of skewness among attributes of the numeric type.
Average mutual information between the nominal attributes and the target attribute.
0.27
First quartile of standard deviation of attributes of the numeric type.
-0.07
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.
4.02
Second quartile (Median) of kurtosis among attributes of the numeric type.
0.04
Number of attributes divided by the number of instances.
0.92
Mean skewness among attributes of the numeric type.
4.52
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.
Percentage of instances belonging to the most frequent class.
807.16
Mean standard deviation of attributes of the numeric type.
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
Number of instances belonging to the most frequent class.
Minimal entropy among attributes.
0.76
Second quartile (Median) of skewness among attributes of the numeric type.
Maximum entropy among attributes.
-1.04
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
0.56
Second quartile (Median) of standard deviation of attributes of the numeric type.
672.22
Maximum kurtosis among attributes of the numeric type.
0.01
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
38953.66
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.
7.4
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.
99.32
Percentage of numeric attributes.
11.87
Third quartile of means among attributes of the numeric type.
The maximum number of distinct values among attributes of the nominal type.
-2.54
Minimum skewness among attributes of the numeric type.
0.68
Percentage of nominal attributes.
Third quartile of mutual information between the nominal attributes and the target attribute.

12 tasks

1 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
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