Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3129

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3129

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: CHEMBL3129 (TID: 11174), and it has 13 rows and 340 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.

342 features

pXC50 (target)numeric13 unique values
0 missing
molecule_id (row identifier)nominal13 unique values
0 missing
C.009numeric2 unique values
0 missing
AMRnumeric13 unique values
0 missing
C.012numeric2 unique values
0 missing
Eig07_EA.ed.numeric11 unique values
0 missing
C.024numeric3 unique values
0 missing
Eta_betaP_Anumeric10 unique values
0 missing
C.025numeric3 unique values
0 missing
MATS1vnumeric13 unique values
0 missing
C.028numeric2 unique values
0 missing
Psi_e_Anumeric13 unique values
0 missing
C.029numeric2 unique values
0 missing
Psi_i_Anumeric13 unique values
0 missing
C.030numeric2 unique values
0 missing
SM02_AEA.ri.numeric11 unique values
0 missing
C.031numeric2 unique values
0 missing
SpMax5_Bh.p.numeric13 unique values
0 missing
C.032numeric2 unique values
0 missing
SpMax5_Bh.v.numeric13 unique values
0 missing
C.034numeric2 unique values
0 missing
SpMin1_Bh.m.numeric11 unique values
0 missing
C.035numeric2 unique values
0 missing
SpMin1_Bh.p.numeric13 unique values
0 missing
C.041numeric2 unique values
0 missing
SpMin4_Bh.m.numeric13 unique values
0 missing
C.042numeric2 unique values
0 missing
C.008numeric3 unique values
0 missing
C.044numeric2 unique values
0 missing
GATS5enumeric13 unique values
0 missing
CATS2D_00_DDnumeric3 unique values
0 missing
IC1numeric13 unique values
0 missing
CATS2D_00_DPnumeric3 unique values
0 missing
MATS2snumeric13 unique values
0 missing
CATS2D_00_PPnumeric3 unique values
0 missing
MATS7inumeric12 unique values
0 missing
CATS2D_01_LLnumeric3 unique values
0 missing
SpMAD_AEA.ri.numeric13 unique values
0 missing
CATS2D_02_AAnumeric5 unique values
0 missing
SpMAD_EAnumeric11 unique values
0 missing
CATS2D_02_ALnumeric3 unique values
0 missing
SpMin1_Bh.s.numeric12 unique values
0 missing
CATS2D_02_APnumeric4 unique values
0 missing
SsssCHnumeric5 unique values
0 missing
CATS2D_02_DAnumeric5 unique values
0 missing
TPSA.NO.numeric13 unique values
0 missing
CATS2D_02_DDnumeric4 unique values
0 missing
TPSA.Tot.numeric13 unique values
0 missing
CATS2D_02_DLnumeric2 unique values
0 missing
GATS2snumeric13 unique values
0 missing
CATS2D_02_DPnumeric2 unique values
0 missing
ATS3pnumeric13 unique values
0 missing
CATS2D_02_LLnumeric3 unique values
0 missing
ATS4enumeric13 unique values
0 missing
CATS2D_03_AAnumeric4 unique values
0 missing
ATS4inumeric13 unique values
0 missing
CATS2D_03_ALnumeric3 unique values
0 missing
ATS4snumeric13 unique values
0 missing
CATS2D_03_APnumeric2 unique values
0 missing
ATSC2enumeric13 unique values
0 missing
CATS2D_03_DAnumeric5 unique values
0 missing
ATSC3pnumeric13 unique values
0 missing
CATS2D_03_DDnumeric4 unique values
0 missing
ATSC3vnumeric13 unique values
0 missing
CATS2D_03_DPnumeric3 unique values
0 missing
ATSC4enumeric13 unique values
0 missing
CATS2D_03_LLnumeric3 unique values
0 missing
ATSC4mnumeric13 unique values
0 missing
CATS2D_04_AAnumeric5 unique values
0 missing
ATSC4pnumeric13 unique values
0 missing
CATS2D_04_ALnumeric4 unique values
0 missing
ATSC4vnumeric13 unique values
0 missing
CATS2D_04_APnumeric4 unique values
0 missing
Eta_L_Anumeric13 unique values
0 missing
CATS2D_04_DAnumeric5 unique values
0 missing
GGI2numeric6 unique values
0 missing
CATS2D_04_DDnumeric3 unique values
0 missing
H.047numeric7 unique values
0 missing
CATS2D_04_DLnumeric3 unique values
0 missing
MATS1enumeric13 unique values
0 missing
CATS2D_04_DPnumeric4 unique values
0 missing
N.numeric12 unique values
0 missing
CATS2D_04_PPnumeric2 unique values
0 missing
SpMAD_EA.bo.numeric12 unique values
0 missing
CATS2D_05_AAnumeric4 unique values
0 missing
X2Avnumeric12 unique values
0 missing
CATS2D_05_ALnumeric3 unique values
0 missing
X3vnumeric13 unique values
0 missing
CATS2D_05_APnumeric3 unique values
0 missing
X4vnumeric13 unique values
0 missing
CATS2D_05_DAnumeric5 unique values
0 missing
X5vnumeric13 unique values
0 missing
CATS2D_05_DDnumeric2 unique values
0 missing
piPC09numeric12 unique values
0 missing
CATS2D_05_DLnumeric3 unique values
0 missing
C.040numeric4 unique values
0 missing
CATS2D_05_DPnumeric2 unique values
0 missing
Eig13_AEA.dm.numeric10 unique values
0 missing
CATS2D_06_AAnumeric3 unique values
0 missing
nCrsnumeric3 unique values
0 missing
CATS2D_06_ALnumeric4 unique values
0 missing
nCsnumeric3 unique values
0 missing
CATS2D_06_APnumeric2 unique values
0 missing
nOHpnumeric2 unique values
0 missing
CATS2D_06_DAnumeric3 unique values
0 missing
P_VSA_m_2numeric13 unique values
0 missing
CATS2D_06_DDnumeric2 unique values
0 missing
SpMAD_AEA.bo.numeric11 unique values
0 missing
CATS2D_06_DLnumeric4 unique values
0 missing
Eta_FL_Anumeric13 unique values
0 missing
CATS2D_07_AAnumeric2 unique values
0 missing
SpMax4_Bh.s.numeric13 unique values
0 missing
CATS2D_07_ALnumeric3 unique values
0 missing
SpMin2_Bh.p.numeric13 unique values
0 missing
CATS2D_07_APnumeric2 unique values
0 missing
SpMaxA_AEA.dm.numeric13 unique values
0 missing
CATS2D_07_DAnumeric3 unique values
0 missing
ATSC1snumeric13 unique values
0 missing
CATS2D_07_DLnumeric4 unique values
0 missing
Eta_beta_Anumeric12 unique values
0 missing
CATS2D_08_ALnumeric3 unique values
0 missing
GATS2enumeric13 unique values
0 missing
CATS2D_08_DAnumeric2 unique values
0 missing
MATS2enumeric12 unique values
0 missing
CATS2D_08_DDnumeric2 unique values
0 missing
SpMin2_Bh.e.numeric13 unique values
0 missing
CATS2D_08_DLnumeric3 unique values
0 missing
ATS3enumeric13 unique values
0 missing
CATS2D_09_ALnumeric3 unique values
0 missing
ATS3inumeric13 unique values
0 missing
CATS2D_09_DAnumeric2 unique values
0 missing
ATS3snumeric13 unique values
0 missing
CATS2D_09_DDnumeric2 unique values
0 missing
ATS4mnumeric13 unique values
0 missing
CATS2D_09_DLnumeric3 unique values
0 missing
ATS5mnumeric13 unique values
0 missing
CATS2D_09_DPnumeric2 unique values
0 missing
ATS5snumeric13 unique values
0 missing
CENTnumeric11 unique values
0 missing
ATSC2pnumeric13 unique values
0 missing
Chi0_EA.dm.numeric13 unique values
0 missing
ATSC2snumeric13 unique values
0 missing
Chi0_EA.ed.numeric11 unique values
0 missing
ATSC3enumeric12 unique values
0 missing
Chi1_AEA.bo.numeric11 unique values
0 missing
ATSC5enumeric13 unique values
0 missing
Chi1_AEA.dm.numeric11 unique values
0 missing
ATSC5mnumeric13 unique values
0 missing
Chi1_AEA.ed.numeric11 unique values
0 missing
ATSC5snumeric13 unique values
0 missing
Chi1_AEA.ri.numeric11 unique values
0 missing
Chi0_AEA.bo.numeric11 unique values
0 missing
Chi1_EAnumeric11 unique values
0 missing
Chi0_AEA.dm.numeric11 unique values
0 missing
Chi1_EA.dm.numeric13 unique values
0 missing
Chi0_AEA.ed.numeric11 unique values
0 missing
Chi1_EA.ed.numeric11 unique values
0 missing
Chi0_AEA.ri.numeric11 unique values
0 missing
Chi1_EA.ri.numeric13 unique values
0 missing
Chi0_EAnumeric11 unique values
0 missing
CIC0numeric13 unique values
0 missing
Chi0_EA.bo.numeric12 unique values
0 missing
CIC1numeric13 unique values
0 missing
Chi0_EA.ri.numeric13 unique values
0 missing
CIC2numeric12 unique values
0 missing
Chi1_EA.bo.numeric12 unique values
0 missing
CIC3numeric12 unique values
0 missing
D.Dtr07numeric6 unique values
0 missing
CIC4numeric12 unique values
0 missing
D.Dtr10numeric6 unique values
0 missing
CIC5numeric12 unique values
0 missing
DELSnumeric13 unique values
0 missing
Dznumeric12 unique values
0 missing
Eig06_AEA.bo.numeric12 unique values
0 missing
Eig06_AEA.ri.numeric13 unique values
0 missing
Eig06_EAnumeric11 unique values
0 missing
Eig06_EA.bo.numeric12 unique values
0 missing
Eig06_EA.ri.numeric13 unique values
0 missing
Eig08_AEA.bo.numeric12 unique values
0 missing
Eig08_AEA.dm.numeric13 unique values
0 missing
Eig08_AEA.ed.numeric9 unique values
0 missing
Eig08_AEA.ri.numeric13 unique values
0 missing
Eig08_EAnumeric11 unique values
0 missing
Eig08_EA.bo.numeric12 unique values
0 missing
Eig08_EA.ed.numeric11 unique values
0 missing
Eig08_EA.ri.numeric13 unique values
0 missing
Eig09_AEA.dm.numeric13 unique values
0 missing
Eig09_AEA.ri.numeric13 unique values
0 missing
Eig09_EAnumeric11 unique values
0 missing
Eig09_EA.bo.numeric12 unique values
0 missing
Eig09_EA.ed.numeric11 unique values
0 missing
Eig09_EA.ri.numeric13 unique values
0 missing
Eig11_AEA.ed.numeric10 unique values
0 missing
Eig13_EA.ed.numeric10 unique values
0 missing
Eta_epsinumeric13 unique values
0 missing
Eta_Lnumeric13 unique values
0 missing
GATS5mnumeric13 unique values
0 missing
IC2numeric12 unique values
0 missing
IC3numeric13 unique values
0 missing
IC4numeric13 unique values
0 missing
IC5numeric13 unique values
0 missing
MPC07numeric10 unique values
0 missing
MPC09numeric9 unique values
0 missing
MPC10numeric8 unique values
0 missing
MWnumeric13 unique values
0 missing
ON1numeric11 unique values
0 missing
PHInumeric11 unique values
0 missing
Psi_e_0numeric13 unique values
0 missing
Psi_e_1numeric13 unique values
0 missing
Psi_i_snumeric13 unique values
0 missing
P_VSA_s_3numeric10 unique values
0 missing
S2Knumeric10 unique values
0 missing
SM02_AEA.dm.numeric11 unique values
0 missing
SM02_EA.dm.numeric10 unique values
0 missing
SM03_AEA.dm.numeric11 unique values
0 missing
SM03_AEA.ri.numeric11 unique values
0 missing
SM04_AEA.ri.numeric11 unique values
0 missing
SM04_EA.dm.numeric10 unique values
0 missing
SM08_AEA.ri.numeric10 unique values
0 missing
SM14_AEA.bo.numeric11 unique values
0 missing
SpMax4_Bh.e.numeric13 unique values
0 missing
SpMax4_Bh.i.numeric13 unique values
0 missing
SpMax4_Bh.m.numeric13 unique values
0 missing
SpMax4_Bh.v.numeric13 unique values
0 missing
SpMax5_Bh.s.numeric13 unique values
0 missing
SpMax7_Bh.s.numeric13 unique values
0 missing
SpMax8_Bh.e.numeric13 unique values
0 missing
SpMax8_Bh.i.numeric12 unique values
0 missing
SpMaxA_AEA.bo.numeric12 unique values
0 missing
SpMaxA_EA.bo.numeric12 unique values
0 missing
SpMin8_Bh.m.numeric7 unique values
0 missing
SpMin8_Bh.p.numeric7 unique values
0 missing
SpMin8_Bh.v.numeric7 unique values
0 missing
TIC1numeric13 unique values
0 missing
TIC2numeric12 unique values
0 missing
TIC3numeric13 unique values
0 missing
TIC4numeric13 unique values
0 missing
TIC5numeric13 unique values
0 missing
TIEnumeric13 unique values
0 missing
Wapnumeric11 unique values
0 missing
X1numeric11 unique values
0 missing
X1Madnumeric13 unique values
0 missing
X1MulPernumeric13 unique values
0 missing
X1solnumeric11 unique values
0 missing
XMODnumeric13 unique values
0 missing
ZM1Kupnumeric13 unique values
0 missing
AACnumeric13 unique values
0 missing
AECCnumeric11 unique values
0 missing
ALOGPnumeric13 unique values
0 missing
ALOGP2numeric13 unique values
0 missing
AMWnumeric12 unique values
0 missing
ARRnumeric9 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
ATS3mnumeric13 unique values
0 missing
ATS3vnumeric13 unique values
0 missing
ATS4pnumeric13 unique values
0 missing
ATS4vnumeric13 unique values
0 missing
ATS5enumeric12 unique values
0 missing
ATS5inumeric13 unique values
0 missing
ATS5pnumeric13 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
ATS7enumeric12 unique values
0 missing
ATS7inumeric12 unique values
0 missing
ATS7mnumeric12 unique values
0 missing
ATS7pnumeric12 unique values
0 missing
ATS7snumeric12 unique values
0 missing
ATS7vnumeric12 unique values
0 missing
ATS8enumeric7 unique values
0 missing
ATS8inumeric7 unique values
0 missing
ATS8mnumeric7 unique values
0 missing
ATS8pnumeric7 unique values
0 missing
ATS8snumeric7 unique values
0 missing
ATS8vnumeric7 unique values
0 missing
ATSC1enumeric13 unique values
0 missing
ATSC1inumeric13 unique values
0 missing
ATSC1mnumeric13 unique values
0 missing
ATSC1pnumeric13 unique values
0 missing
ATSC1vnumeric13 unique values
0 missing
ATSC2inumeric13 unique values
0 missing
ATSC2mnumeric13 unique values
0 missing
ATSC2vnumeric13 unique values
0 missing
ATSC3inumeric13 unique values
0 missing
ATSC3mnumeric13 unique values
0 missing
ATSC3snumeric13 unique values
0 missing
ATSC4inumeric13 unique values
0 missing
ATSC4snumeric13 unique values
0 missing
ATSC5inumeric13 unique values
0 missing
ATSC5pnumeric13 unique values
0 missing
ATSC5vnumeric13 unique values
0 missing
ATSC6enumeric13 unique values
0 missing
ATSC6inumeric12 unique values
0 missing
ATSC6mnumeric13 unique values
0 missing
ATSC6pnumeric13 unique values
0 missing
ATSC6snumeric13 unique values
0 missing
ATSC6vnumeric13 unique values
0 missing
ATSC7enumeric12 unique values
0 missing
ATSC7inumeric11 unique values
0 missing
ATSC7mnumeric11 unique values
0 missing
ATSC7pnumeric12 unique values
0 missing
ATSC7snumeric12 unique values
0 missing
ATSC7vnumeric12 unique values
0 missing
ATSC8enumeric7 unique values
0 missing
ATSC8inumeric7 unique values
0 missing
ATSC8mnumeric7 unique values
0 missing
ATSC8pnumeric7 unique values
0 missing
ATSC8snumeric7 unique values
0 missing
ATSC8vnumeric7 unique values
0 missing
BACnumeric7 unique values
0 missing
BBInumeric9 unique values
0 missing
BIC0numeric13 unique values
0 missing
BIC1numeric13 unique values
0 missing
BIC2numeric13 unique values
0 missing
BIC3numeric13 unique values
0 missing
BIC4numeric13 unique values
0 missing
BIC5numeric13 unique values
0 missing
BIDnumeric10 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.numeric9 unique values
0 missing
C.001numeric2 unique values
0 missing
C.005numeric3 unique values
0 missing
C.006numeric4 unique values
0 missing
C.007numeric2 unique values
0 missing

62 properties

13
Number of instances (rows) of the dataset.
342
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.
341
Number of numeric attributes.
1
Number of nominal attributes.
3.61
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.
2.09
Third quartile of skewness among attributes of the numeric type.
7319.1
Maximum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
0.05
First quartile of kurtosis among attributes of the numeric type.
2.35
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.
0.36
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
2.55
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.
19.49
Mean of means among attributes of the numeric type.
0.63
First quartile of skewness among attributes of the numeric type.
Average mutual information between the nominal attributes and the target attribute.
0.39
First quartile of standard deviation of attributes of the numeric type.
0.42
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.
1.31
Second quartile (Median) of kurtosis among attributes of the numeric type.
26.31
Number of attributes divided by the number of instances.
1.3
Mean skewness among attributes of the numeric type.
1.47
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.
26.91
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.
1.27
Second quartile (Median) of skewness among attributes of the numeric type.
Maximum entropy among attributes.
-2.36
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
0.88
Second quartile (Median) of standard deviation of attributes of the numeric type.
13
Maximum kurtosis among attributes of the numeric type.
-3
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
3771.15
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.
4.57
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.
99.71
Percentage of numeric attributes.
3.88
Third quartile of means among attributes of the numeric type.
The maximum number of distinct values among attributes of the nominal type.
-2.08
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.

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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