Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3962

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3962

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: CHEMBL3962 (TID: 11533), and it has 25 rows and 176 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.

178 features

pXC50 (target)numeric16 unique values
0 missing
molecule_id (row identifier)nominal25 unique values
0 missing
GATS2mnumeric24 unique values
0 missing
GGI4numeric17 unique values
0 missing
piPC05numeric19 unique values
0 missing
piPC06numeric19 unique values
0 missing
piPC07numeric18 unique values
0 missing
piPC08numeric17 unique values
0 missing
piPC09numeric15 unique values
0 missing
ATSC5enumeric25 unique values
0 missing
BLTA96numeric23 unique values
0 missing
BLTD48numeric23 unique values
0 missing
BLTF96numeric23 unique values
0 missing
CATS2D_01_DAnumeric2 unique values
0 missing
CATS2D_02_DLnumeric3 unique values
0 missing
CATS2D_02_DNnumeric2 unique values
0 missing
CATS2D_02_PNnumeric2 unique values
0 missing
CATS2D_03_ALnumeric6 unique values
0 missing
CATS2D_03_DDnumeric2 unique values
0 missing
CATS2D_03_DPnumeric2 unique values
0 missing
CATS2D_04_ALnumeric7 unique values
0 missing
CATS2D_04_DLnumeric5 unique values
0 missing
CATS2D_05_ALnumeric5 unique values
0 missing
Eig01_AEA.dm.numeric6 unique values
0 missing
Eig01_EA.dm.numeric4 unique values
0 missing
Eig04_EA.bo.numeric18 unique values
0 missing
Eta_alpha_Anumeric20 unique values
0 missing
Eta_F_Anumeric25 unique values
0 missing
GATS5enumeric24 unique values
0 missing
GATS5snumeric24 unique values
0 missing
GGI3numeric12 unique values
0 missing
MATS1enumeric21 unique values
0 missing
MATS2mnumeric23 unique values
0 missing
MLOGPnumeric23 unique values
0 missing
nNnumeric3 unique values
0 missing
NssSenumeric2 unique values
0 missing
PW4numeric18 unique values
0 missing
Se.064numeric2 unique values
0 missing
SM05_EA.dm.numeric4 unique values
0 missing
SM07_EA.dm.numeric4 unique values
0 missing
SM09_EA.dm.numeric4 unique values
0 missing
SM10_EA.dm.numeric4 unique values
0 missing
SM11_EA.dm.numeric4 unique values
0 missing
SM12_EA.dm.numeric4 unique values
0 missing
SM13_EA.dm.numeric4 unique values
0 missing
SM14_AEA.ri.numeric18 unique values
0 missing
SM14_EA.dm.numeric4 unique values
0 missing
SM15_EA.dm.numeric4 unique values
0 missing
SpAD_EA.dm.numeric8 unique values
0 missing
SpDiam_AEA.dm.numeric11 unique values
0 missing
SpDiam_EA.ri.numeric23 unique values
0 missing
SpMax2_Bh.s.numeric4 unique values
0 missing
SpMax_AEA.dm.numeric6 unique values
0 missing
SpMax_EA.dm.numeric4 unique values
0 missing
X0Avnumeric22 unique values
0 missing
X5Avnumeric21 unique values
0 missing
GATS1mnumeric19 unique values
0 missing
SpDiam_EA.bo.numeric18 unique values
0 missing
X2Anumeric17 unique values
0 missing
AMRnumeric24 unique values
0 missing
ATS1snumeric24 unique values
0 missing
ATS2vnumeric24 unique values
0 missing
ATS3vnumeric24 unique values
0 missing
BIDnumeric18 unique values
0 missing
Chi0_AEA.bo.numeric19 unique values
0 missing
Chi0_AEA.dm.numeric19 unique values
0 missing
Chi0_AEA.ed.numeric19 unique values
0 missing
Chi0_AEA.ri.numeric19 unique values
0 missing
Chi0_EAnumeric19 unique values
0 missing
Chi0_EA.bo.numeric19 unique values
0 missing
Chi0_EA.ri.numeric24 unique values
0 missing
Chi1_AEA.bo.numeric20 unique values
0 missing
Chi1_AEA.dm.numeric20 unique values
0 missing
Chi1_AEA.ed.numeric20 unique values
0 missing
Chi1_AEA.ri.numeric20 unique values
0 missing
Chi1_EAnumeric20 unique values
0 missing
Chi1_EA.bo.numeric20 unique values
0 missing
Chi1_EA.ri.numeric25 unique values
0 missing
CIDnumeric18 unique values
0 missing
Dznumeric22 unique values
0 missing
Eig06_AEA.bo.numeric17 unique values
0 missing
Eig06_AEA.ri.numeric23 unique values
0 missing
Eig06_EA.bo.numeric19 unique values
0 missing
Eig06_EA.ri.numeric24 unique values
0 missing
Eig07_EAnumeric18 unique values
0 missing
Eig07_EA.bo.numeric20 unique values
0 missing
Eig07_EA.ri.numeric20 unique values
0 missing
Eig14_EAnumeric10 unique values
0 missing
Eig14_EA.bo.numeric13 unique values
0 missing
Eig14_EA.ed.numeric13 unique values
0 missing
Eig14_EA.ri.numeric16 unique values
0 missing
Eta_betaSnumeric17 unique values
0 missing
Eta_epsinumeric22 unique values
0 missing
Eta_sh_ynumeric23 unique values
0 missing
HDcpxnumeric20 unique values
0 missing
IDDMnumeric20 unique values
0 missing
IDMnumeric20 unique values
0 missing
MPC01numeric12 unique values
0 missing
MWC01numeric12 unique values
0 missing
nBOnumeric12 unique values
0 missing
piPC01numeric13 unique values
0 missing
Psi_e_0numeric25 unique values
0 missing
Psi_i_1numeric24 unique values
0 missing
Psi_i_snumeric24 unique values
0 missing
Psi_i_tnumeric11 unique values
0 missing
S0Knumeric18 unique values
0 missing
SCBOnumeric13 unique values
0 missing
SM08_AEA.dm.numeric10 unique values
0 missing
SM09_AEA.ri.numeric13 unique values
0 missing
SM15_AEA.bo.numeric18 unique values
0 missing
SPInumeric20 unique values
0 missing
SpMAD_AEA.ed.numeric19 unique values
0 missing
SpMax1_Bh.e.numeric24 unique values
0 missing
SpMax5_Bh.s.numeric25 unique values
0 missing
SpMax7_Bh.p.numeric22 unique values
0 missing
SpMax7_Bh.v.numeric19 unique values
0 missing
SpMax8_Bh.s.numeric22 unique values
0 missing
SRW02numeric12 unique values
0 missing
TIC1numeric21 unique values
0 missing
X1Kupnumeric24 unique values
0 missing
X1MulPernumeric23 unique values
0 missing
X1Pernumeric23 unique values
0 missing
X2numeric20 unique values
0 missing
X4solnumeric25 unique values
0 missing
Xindexnumeric19 unique values
0 missing
ATS3snumeric25 unique values
0 missing
ATS4snumeric25 unique values
0 missing
ATS5snumeric25 unique values
0 missing
Eig02_AEA.dm.numeric20 unique values
0 missing
Eig03_AEA.dm.numeric25 unique values
0 missing
Eig04_AEA.bo.numeric20 unique values
0 missing
Eig04_AEA.ri.numeric25 unique values
0 missing
Eig04_EAnumeric19 unique values
0 missing
Eig04_EA.ri.numeric25 unique values
0 missing
Eig06_AEA.dm.numeric16 unique values
0 missing
MAXDPnumeric25 unique values
0 missing
MPC03numeric18 unique values
0 missing
MPC04numeric19 unique values
0 missing
MPC07numeric16 unique values
0 missing
MPC08numeric14 unique values
0 missing
MPC09numeric14 unique values
0 missing
MWC04numeric19 unique values
0 missing
MWC05numeric20 unique values
0 missing
MWC06numeric20 unique values
0 missing
MWC07numeric20 unique values
0 missing
MWC08numeric20 unique values
0 missing
MWC09numeric20 unique values
0 missing
MWC10numeric20 unique values
0 missing
piIDnumeric19 unique values
0 missing
piPC03numeric18 unique values
0 missing
piPC04numeric19 unique values
0 missing
Polnumeric17 unique values
0 missing
SdOnumeric25 unique values
0 missing
SM02_AEA.ed.numeric18 unique values
0 missing
SM02_EA.ed.numeric19 unique values
0 missing
SM02_EA.ri.numeric23 unique values
0 missing
SM03_AEA.ed.numeric19 unique values
0 missing
SM04_AEA.ed.numeric20 unique values
0 missing
SM04_EAnumeric19 unique values
0 missing
SM04_EA.ed.numeric20 unique values
0 missing
SM04_EA.ri.numeric24 unique values
0 missing
SM05_AEA.ed.numeric20 unique values
0 missing
SM06_AEA.bo.numeric20 unique values
0 missing
SM06_EAnumeric20 unique values
0 missing
SM06_EA.bo.numeric20 unique values
0 missing
SM06_EA.ri.numeric25 unique values
0 missing
SM07_AEA.bo.numeric20 unique values
0 missing
SM08_AEA.bo.numeric20 unique values
0 missing
SM08_EA.ri.numeric25 unique values
0 missing
SM10_EA.ri.numeric25 unique values
0 missing
SM11_EA.ri.numeric23 unique values
0 missing
SM12_AEA.bo.numeric19 unique values
0 missing
SM12_EA.ri.numeric25 unique values
0 missing
SM13_EA.ri.numeric24 unique values
0 missing
SM14_EA.ri.numeric25 unique values
0 missing
SM15_EA.ri.numeric24 unique values
0 missing
SpDiam_AEA.ed.numeric19 unique values
0 missing
SRW06numeric19 unique values
0 missing

62 properties

25
Number of instances (rows) of the dataset.
178
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.
177
Number of numeric attributes.
1
Number of nominal attributes.
-0.13
Second quartile (Median) of kurtosis among attributes of the numeric type.
7.12
Number of attributes divided by the number of instances.
Average number of distinct values among the attributes of the nominal type.
3.99
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.
-0.26
Mean skewness among 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.
1.75
Mean standard deviation of attributes of the numeric type.
-0.08
Second quartile (Median) of skewness among attributes of the numeric type.
Number of instances belonging to the most frequent class.
Minimal entropy among attributes.
0
Percentage of binary attributes.
0.78
Second quartile (Median) of standard deviation of attributes of the numeric type.
Maximum entropy among attributes.
-2.11
Minimum kurtosis among attributes of the numeric type.
-3.01
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
24.66
Maximum kurtosis among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
0
Percentage of missing values.
0.55
Third quartile of kurtosis among attributes of the numeric type.
106.58
Maximum of means among attributes of the numeric type.
The minimal number of distinct values among attributes of the nominal type.
99.44
Percentage of numeric attributes.
8.15
Third quartile of means among attributes of the numeric type.
Maximum mutual information between the nominal attributes and the target attribute.
-4.95
Minimum skewness among attributes of the numeric type.
0.56
Percentage of nominal attributes.
Third quartile of mutual information between the nominal attributes and the target attribute.
The maximum number of distinct values among attributes of the nominal type.
0.01
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
0.38
Third quartile of skewness among attributes of the numeric type.
2.38
Maximum skewness among attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
-0.88
First quartile of kurtosis among attributes of the numeric type.
1.55
Third quartile of standard deviation of attributes of the numeric type.
33.16
Maximum standard deviation of attributes of the numeric type.
Number of instances belonging to the least frequent class.
1.28
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
Average entropy of the attributes.
0
Number of binary attributes.
First quartile of mutual information between the nominal attributes and the target attribute.
1.36
Mean kurtosis among attributes of the numeric type.
-0.48
First quartile of skewness among attributes of the numeric type.
6.41
Mean of means among attributes of the numeric type.
0.49
First quartile of standard deviation of attributes of the numeric type.
0.48
Average class difference between consecutive instances.
Average mutual information between the nominal attributes and the target attribute.
Second quartile (Median) of entropy among attributes.
Entropy of the target attribute values.
An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.

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
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