Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5560

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5560

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 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: CHEMBL5560 (TID: 19907), and it has 13 rows and 343 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.

345 features

pXC50 (target)numeric11 unique values
0 missing
molecule_id (row identifier)nominal13 unique values
0 missing
CATS2D_05_NLnumeric2 unique values
0 missing
CATS2D_08_DAnumeric8 unique values
0 missing
CATS2D_05_PLnumeric5 unique values
0 missing
Eig12_AEA.bo.numeric7 unique values
0 missing
CATS2D_06_AAnumeric6 unique values
0 missing
Eig13_AEA.dm.numeric6 unique values
0 missing
CATS2D_06_ANnumeric2 unique values
0 missing
Eig14_AEA.dm.numeric6 unique values
0 missing
CATS2D_06_APnumeric2 unique values
0 missing
GATS5vnumeric11 unique values
0 missing
CATS2D_06_DAnumeric9 unique values
0 missing
GATS8mnumeric12 unique values
0 missing
CATS2D_06_DDnumeric5 unique values
0 missing
PHInumeric13 unique values
0 missing
CATS2D_06_DLnumeric9 unique values
0 missing
SpMin7_Bh.m.numeric12 unique values
0 missing
CATS2D_06_DNnumeric2 unique values
0 missing
CATS2D_07_ALnumeric8 unique values
0 missing
CATS2D_06_DPnumeric2 unique values
0 missing
CATS2D_09_DLnumeric10 unique values
0 missing
CATS2D_06_NNnumeric2 unique values
0 missing
GATS2mnumeric10 unique values
0 missing
CATS2D_06_PLnumeric2 unique values
0 missing
GATS7enumeric12 unique values
0 missing
CATS2D_07_AAnumeric4 unique values
0 missing
GATS7snumeric13 unique values
0 missing
CATS2D_07_ANnumeric2 unique values
0 missing
MATS2mnumeric12 unique values
0 missing
CATS2D_07_DAnumeric8 unique values
0 missing
MATS2vnumeric12 unique values
0 missing
CATS2D_07_DDnumeric6 unique values
0 missing
RBFnumeric11 unique values
0 missing
CATS2D_07_DNnumeric2 unique values
0 missing
SpMin2_Bh.m.numeric9 unique values
0 missing
CATS2D_07_DPnumeric5 unique values
0 missing
SpMin2_Bh.s.numeric7 unique values
0 missing
CATS2D_07_LLnumeric6 unique values
0 missing
SpMin2_Bh.v.numeric10 unique values
0 missing
CATS2D_07_NLnumeric2 unique values
0 missing
SpMin3_Bh.e.numeric9 unique values
0 missing
CATS2D_07_PNnumeric2 unique values
0 missing
SpMin3_Bh.i.numeric10 unique values
0 missing
CATS2D_07_PPnumeric2 unique values
0 missing
SpMin3_Bh.m.numeric9 unique values
0 missing
CATS2D_08_AAnumeric7 unique values
0 missing
SpMin3_Bh.s.numeric8 unique values
0 missing
CATS2D_08_ALnumeric8 unique values
0 missing
SpMin3_Bh.v.numeric11 unique values
0 missing
CATS2D_08_ANnumeric2 unique values
0 missing
SpMin4_Bh.e.numeric12 unique values
0 missing
CATS2D_08_APnumeric5 unique values
0 missing
SpMin4_Bh.m.numeric10 unique values
0 missing
CATS2D_08_DDnumeric7 unique values
0 missing
SpMin4_Bh.s.numeric9 unique values
0 missing
CATS2D_08_DLnumeric10 unique values
0 missing
SpMin5_Bh.m.numeric10 unique values
0 missing
CATS2D_08_DNnumeric3 unique values
0 missing
SpMin5_Bh.s.numeric8 unique values
0 missing
CATS2D_08_DPnumeric4 unique values
0 missing
SpMin6_Bh.m.numeric8 unique values
0 missing
CATS2D_08_NLnumeric2 unique values
0 missing
SpMin6_Bh.s.numeric8 unique values
0 missing
CATS2D_08_PLnumeric2 unique values
0 missing
SpMin7_Bh.s.numeric12 unique values
0 missing
CATS2D_09_AAnumeric6 unique values
0 missing
GATS2enumeric13 unique values
0 missing
CATS2D_09_ALnumeric10 unique values
0 missing
MATS8enumeric12 unique values
0 missing
CATS2D_09_ANnumeric2 unique values
0 missing
nCsnumeric11 unique values
0 missing
CATS2D_09_APnumeric5 unique values
0 missing
D.Dtr06numeric12 unique values
0 missing
CATS2D_09_DAnumeric10 unique values
0 missing
D.Dtr09numeric12 unique values
0 missing
CATS2D_09_DDnumeric8 unique values
0 missing
LOCnumeric13 unique values
0 missing
CATS2D_09_DNnumeric2 unique values
0 missing
S2Knumeric13 unique values
0 missing
CATS2D_09_DPnumeric2 unique values
0 missing
SssNHnumeric13 unique values
0 missing
CATS2D_09_NLnumeric2 unique values
0 missing
MCDnumeric12 unique values
0 missing
CATS2D_09_PLnumeric3 unique values
0 missing
PCDnumeric13 unique values
0 missing
CENTnumeric13 unique values
0 missing
TIEnumeric13 unique values
0 missing
Chi0_AEA.bo.numeric13 unique values
0 missing
Uindexnumeric13 unique values
0 missing
Chi0_AEA.dm.numeric13 unique values
0 missing
CATS2D_01_LLnumeric7 unique values
0 missing
Chi0_AEA.ed.numeric13 unique values
0 missing
CATS2D_03_DLnumeric6 unique values
0 missing
Chi0_AEA.ri.numeric13 unique values
0 missing
CATS2D_04_DLnumeric4 unique values
0 missing
Chi0_EAnumeric13 unique values
0 missing
CATS2D_07_DLnumeric6 unique values
0 missing
Chi0_EA.bo.numeric13 unique values
0 missing
Eta_B_Anumeric5 unique values
0 missing
Chi0_EA.dm.numeric10 unique values
0 missing
P_VSA_MR_1numeric10 unique values
0 missing
Chi0_EA.ed.numeric13 unique values
0 missing
SpMin2_Bh.e.numeric5 unique values
0 missing
Chi0_EA.ri.numeric13 unique values
0 missing
SpMin4_Bh.i.numeric12 unique values
0 missing
Chi1_AEA.bo.numeric13 unique values
0 missing
SpMin5_Bh.e.numeric11 unique values
0 missing
Chi1_AEA.dm.numeric13 unique values
0 missing
SpMin6_Bh.e.numeric13 unique values
0 missing
Chi1_AEA.ed.numeric13 unique values
0 missing
SpMin6_Bh.v.numeric10 unique values
0 missing
Chi1_AEA.ri.numeric13 unique values
0 missing
SpMin5_Bh.v.numeric13 unique values
0 missing
Chi1_EAnumeric13 unique values
0 missing
Eta_betaS_Anumeric11 unique values
0 missing
Chi1_EA.bo.numeric13 unique values
0 missing
MATS1inumeric12 unique values
0 missing
Chi1_EA.dm.numeric11 unique values
0 missing
MATS2enumeric13 unique values
0 missing
Chi1_EA.ed.numeric13 unique values
0 missing
MATS2snumeric12 unique values
0 missing
Chi1_EA.ri.numeric13 unique values
0 missing
MATS5vnumeric11 unique values
0 missing
CIC0numeric13 unique values
0 missing
SpMin1_Bh.i.numeric7 unique values
0 missing
CIC1numeric13 unique values
0 missing
CATS2D_05_DAnumeric5 unique values
0 missing
CIC2numeric13 unique values
0 missing
GATS8enumeric13 unique values
0 missing
CIC3numeric13 unique values
0 missing
BIC0numeric11 unique values
0 missing
CIC4numeric13 unique values
0 missing
CATS2D_06_ALnumeric7 unique values
0 missing
CIC5numeric13 unique values
0 missing
CATS2D_06_LLnumeric7 unique values
0 missing
CIDnumeric13 unique values
0 missing
CATS2D_08_LLnumeric7 unique values
0 missing
CSInumeric13 unique values
0 missing
CATS2D_09_LLnumeric6 unique values
0 missing
DBInumeric11 unique values
0 missing
Eta_C_Anumeric13 unique values
0 missing
D.Dtr05numeric12 unique values
0 missing
GATS2inumeric11 unique values
0 missing
DECCnumeric13 unique values
0 missing
H.052numeric6 unique values
0 missing
DELSnumeric13 unique values
0 missing
P_VSA_e_1numeric12 unique values
0 missing
DLS_02numeric2 unique values
0 missing
P_VSA_LogP_2numeric13 unique values
0 missing
DLS_03numeric2 unique values
0 missing
P_VSA_LogP_7numeric11 unique values
0 missing
DLS_consnumeric3 unique values
0 missing
P_VSA_m_1numeric12 unique values
0 missing
Dznumeric13 unique values
0 missing
P_VSA_MR_2numeric8 unique values
0 missing
ECCnumeric13 unique values
0 missing
P_VSA_p_1numeric12 unique values
0 missing
Eig01_AEA.bo.numeric4 unique values
0 missing
P_VSA_s_2numeric12 unique values
0 missing
Eig01_AEA.dm.numeric7 unique values
0 missing
P_VSA_s_3numeric13 unique values
0 missing
Eig01_AEA.ed.numeric5 unique values
0 missing
P_VSA_v_1numeric12 unique values
0 missing
Eig01_AEA.ri.numeric4 unique values
0 missing
S3Knumeric13 unique values
0 missing
Eig01_EAnumeric4 unique values
0 missing
SpMaxA_EA.ed.numeric13 unique values
0 missing
Eig01_EA.bo.numeric3 unique values
0 missing
GATS6inumeric13 unique values
0 missing
Eig01_EA.dm.numeric2 unique values
0 missing
AACnumeric12 unique values
0 missing
Eig01_EA.ed.numeric4 unique values
0 missing
AECCnumeric13 unique values
0 missing
Eig01_EA.ri.numeric6 unique values
0 missing
ALOGPnumeric13 unique values
0 missing
Eig02_AEA.bo.numeric7 unique values
0 missing
ALOGP2numeric13 unique values
0 missing
AMRnumeric13 unique values
0 missing
AMWnumeric13 unique values
0 missing
ARRnumeric12 unique values
0 missing
ATS1enumeric13 unique values
0 missing
ATS1inumeric13 unique values
0 missing
ATS1mnumeric13 unique values
0 missing
ATS1pnumeric13 unique values
0 missing
ATS1snumeric13 unique values
0 missing
ATS1vnumeric13 unique values
0 missing
ATS2enumeric13 unique values
0 missing
ATS2inumeric13 unique values
0 missing
ATS2mnumeric13 unique values
0 missing
ATS2pnumeric13 unique values
0 missing
ATS2snumeric13 unique values
0 missing
ATS2vnumeric13 unique values
0 missing
ATS3enumeric13 unique values
0 missing
ATS3inumeric13 unique values
0 missing
ATS3mnumeric13 unique values
0 missing
ATS3pnumeric13 unique values
0 missing
ATS3snumeric13 unique values
0 missing
ATS3vnumeric13 unique values
0 missing
ATS4enumeric12 unique values
0 missing
ATS4inumeric13 unique values
0 missing
ATS4mnumeric13 unique values
0 missing
ATS4pnumeric13 unique values
0 missing
ATS4snumeric13 unique values
0 missing
ATS4vnumeric13 unique values
0 missing
ATS5enumeric13 unique values
0 missing
ATS5inumeric13 unique values
0 missing
ATS5mnumeric13 unique values
0 missing
ATS5pnumeric13 unique values
0 missing
ATS5snumeric12 unique values
0 missing
ATS5vnumeric13 unique values
0 missing
ATS6enumeric13 unique values
0 missing
ATS6inumeric13 unique values
0 missing
ATS6mnumeric13 unique values
0 missing
ATS6pnumeric13 unique values
0 missing
ATS6snumeric13 unique values
0 missing
ATS6vnumeric13 unique values
0 missing
ATS7enumeric13 unique values
0 missing
ATS7inumeric13 unique values
0 missing
ATS7mnumeric13 unique values
0 missing
ATS7pnumeric13 unique values
0 missing
ATS7snumeric12 unique values
0 missing
ATS7vnumeric13 unique values
0 missing
ATS8enumeric13 unique values
0 missing
ATS8inumeric13 unique values
0 missing
ATS8mnumeric12 unique values
0 missing
ATS8pnumeric13 unique values
0 missing
ATS8snumeric12 unique values
0 missing
ATS8vnumeric13 unique values
0 missing
ATSC1enumeric13 unique values
0 missing
ATSC1inumeric13 unique values
0 missing
ATSC1mnumeric13 unique values
0 missing
ATSC1pnumeric13 unique values
0 missing
ATSC1snumeric13 unique values
0 missing
ATSC1vnumeric13 unique values
0 missing
ATSC2enumeric13 unique values
0 missing
ATSC2inumeric13 unique values
0 missing
ATSC2mnumeric13 unique values
0 missing
ATSC2pnumeric13 unique values
0 missing
ATSC2snumeric13 unique values
0 missing
ATSC2vnumeric13 unique values
0 missing
ATSC3enumeric13 unique values
0 missing
ATSC3inumeric13 unique values
0 missing
ATSC3mnumeric13 unique values
0 missing
ATSC3pnumeric13 unique values
0 missing
ATSC3snumeric13 unique values
0 missing
ATSC3vnumeric13 unique values
0 missing
ATSC4enumeric13 unique values
0 missing
ATSC4inumeric13 unique values
0 missing
ATSC4mnumeric13 unique values
0 missing
ATSC4pnumeric13 unique values
0 missing
ATSC4snumeric13 unique values
0 missing
ATSC4vnumeric13 unique values
0 missing
ATSC5enumeric13 unique values
0 missing
ATSC5inumeric13 unique values
0 missing
ATSC5mnumeric13 unique values
0 missing
ATSC5pnumeric13 unique values
0 missing
ATSC5snumeric13 unique values
0 missing
ATSC5vnumeric13 unique values
0 missing
ATSC6enumeric13 unique values
0 missing
ATSC6inumeric13 unique values
0 missing
ATSC6mnumeric13 unique values
0 missing
ATSC6pnumeric13 unique values
0 missing
ATSC6snumeric13 unique values
0 missing
ATSC6vnumeric13 unique values
0 missing
ATSC7enumeric13 unique values
0 missing
ATSC7inumeric13 unique values
0 missing
ATSC7mnumeric13 unique values
0 missing
ATSC7pnumeric13 unique values
0 missing
ATSC7snumeric13 unique values
0 missing
ATSC7vnumeric13 unique values
0 missing
ATSC8enumeric13 unique values
0 missing
ATSC8inumeric13 unique values
0 missing
ATSC8mnumeric13 unique values
0 missing
ATSC8pnumeric13 unique values
0 missing
ATSC8snumeric13 unique values
0 missing
ATSC8vnumeric13 unique values
0 missing
BACnumeric13 unique values
0 missing
BBInumeric13 unique values
0 missing
BIC1numeric13 unique values
0 missing
BIC2numeric12 unique values
0 missing
BIC3numeric12 unique values
0 missing
BIC4numeric13 unique values
0 missing
BIC5numeric11 unique values
0 missing
BIDnumeric13 unique values
0 missing
BLInumeric13 unique values
0 missing
BLTA96numeric13 unique values
0 missing
BLTD48numeric13 unique values
0 missing
BLTF96numeric13 unique values
0 missing
C.numeric12 unique values
0 missing
C.001numeric2 unique values
0 missing
C.002numeric7 unique values
0 missing
C.003numeric2 unique values
0 missing
C.006numeric5 unique values
0 missing
C.008numeric6 unique values
0 missing
C.009numeric2 unique values
0 missing
C.028numeric2 unique values
0 missing
C.029numeric2 unique values
0 missing
C.030numeric2 unique values
0 missing
C.038numeric2 unique values
0 missing
C.040numeric5 unique values
0 missing
C.041numeric3 unique values
0 missing
C.042numeric2 unique values
0 missing
C.043numeric2 unique values
0 missing
CATS2D_00_DDnumeric5 unique values
0 missing
CATS2D_00_DPnumeric5 unique values
0 missing
CATS2D_00_PPnumeric5 unique values
0 missing
CATS2D_01_ANnumeric2 unique values
0 missing
CATS2D_01_DNnumeric2 unique values
0 missing
CATS2D_01_NLnumeric2 unique values
0 missing
CATS2D_02_AAnumeric3 unique values
0 missing
CATS2D_02_ALnumeric7 unique values
0 missing
CATS2D_02_APnumeric2 unique values
0 missing
CATS2D_02_DAnumeric8 unique values
0 missing
CATS2D_02_DDnumeric3 unique values
0 missing
CATS2D_02_DLnumeric7 unique values
0 missing
CATS2D_02_DPnumeric3 unique values
0 missing
CATS2D_02_LLnumeric4 unique values
0 missing
CATS2D_02_PLnumeric2 unique values
0 missing
CATS2D_02_PPnumeric2 unique values
0 missing
CATS2D_03_AAnumeric3 unique values
0 missing
CATS2D_03_ALnumeric7 unique values
0 missing
CATS2D_03_ANnumeric2 unique values
0 missing
CATS2D_03_APnumeric2 unique values
0 missing
CATS2D_03_DAnumeric5 unique values
0 missing
CATS2D_03_DDnumeric5 unique values
0 missing
CATS2D_03_DNnumeric2 unique values
0 missing
CATS2D_03_DPnumeric2 unique values
0 missing
CATS2D_03_LLnumeric4 unique values
0 missing
CATS2D_03_PLnumeric2 unique values
0 missing
CATS2D_04_AAnumeric4 unique values
0 missing
CATS2D_04_ALnumeric8 unique values
0 missing
CATS2D_04_APnumeric2 unique values
0 missing
CATS2D_04_DAnumeric5 unique values
0 missing
CATS2D_04_DDnumeric5 unique values
0 missing
CATS2D_04_LLnumeric5 unique values
0 missing
CATS2D_04_PLnumeric4 unique values
0 missing
CATS2D_05_AAnumeric5 unique values
0 missing
CATS2D_05_ALnumeric6 unique values
0 missing
CATS2D_05_ANnumeric3 unique values
0 missing
CATS2D_05_APnumeric2 unique values
0 missing
CATS2D_05_DDnumeric6 unique values
0 missing
CATS2D_05_DLnumeric6 unique values
0 missing
CATS2D_05_DNnumeric2 unique values
0 missing
CATS2D_05_LLnumeric6 unique values
0 missing

62 properties

13
Number of instances (rows) of the dataset.
345
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.
344
Number of numeric attributes.
1
Number of nominal attributes.
64.28
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.
-1.06
Second quartile (Median) of skewness among attributes of the numeric type.
Number of instances belonging to the most frequent class.
-1.34
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
0.68
Second quartile (Median) of standard deviation of attributes of the numeric type.
Maximum entropy among attributes.
-6.44
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
13
Maximum kurtosis among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
0
Percentage of missing values.
3.73
Third quartile of kurtosis among attributes of the numeric type.
36018.38
Maximum of means among attributes of the numeric type.
The minimal number of distinct values among attributes of the nominal type.
99.71
Percentage of numeric attributes.
16.94
Third quartile of means among attributes of the numeric type.
Maximum mutual information between the nominal attributes and the target attribute.
-3.61
Minimum skewness among attributes of the numeric type.
0.29
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
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
0.33
Third quartile of skewness among attributes of the numeric type.
3.61
Maximum skewness among attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
0.78
First quartile of kurtosis among attributes of the numeric type.
4.04
Third quartile of standard deviation of attributes of the numeric type.
15077.05
Maximum standard deviation of attributes of the numeric type.
Average entropy of the attributes.
Number of instances belonging to the least frequent class.
1.69
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
3.19
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.
176.69
Mean of means among attributes of the numeric type.
-1.56
First quartile of skewness among attributes of the numeric type.
Average mutual information between the nominal attributes and the target attribute.
0.23
First quartile of standard deviation of attributes of the numeric type.
0.35
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.
2
Second quartile (Median) of kurtosis among attributes of the numeric type.
26.54
Number of attributes divided by the number of instances.
-0.49
Mean skewness among attributes of the numeric type.
5.23
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.

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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