Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2237

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2237

deactivated ARFF Publicly available Visibility: public Uploaded 16-07-2016 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: CHEMBL2237 (TID: 11831), and it has 15 rows and 356 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.

358 features

pXC50 (target)numeric14 unique values
0 missing
molecule_id (row identifier)nominal15 unique values
0 missing
Chi0_AEA.ri.numeric14 unique values
0 missing
ARRnumeric13 unique values
0 missing
Chi0_EAnumeric14 unique values
0 missing
ATSC2inumeric14 unique values
0 missing
Chi0_EA.bo.numeric14 unique values
0 missing
ATSC2mnumeric14 unique values
0 missing
Chi0_EA.ed.numeric14 unique values
0 missing
ATSC2vnumeric14 unique values
0 missing
Chi0_EA.ri.numeric14 unique values
0 missing
ATSC4inumeric14 unique values
0 missing
Chi1_AEA.bo.numeric14 unique values
0 missing
ATSC5vnumeric14 unique values
0 missing
Chi1_AEA.dm.numeric14 unique values
0 missing
BIC0numeric11 unique values
0 missing
Chi1_AEA.ed.numeric14 unique values
0 missing
BLTA96numeric13 unique values
0 missing
Chi1_AEA.ri.numeric14 unique values
0 missing
BLTD48numeric13 unique values
0 missing
Chi1_EAnumeric14 unique values
0 missing
BLTF96numeric13 unique values
0 missing
Chi1_EA.bo.numeric14 unique values
0 missing
C.006numeric5 unique values
0 missing
Chi1_EA.ed.numeric14 unique values
0 missing
C.024numeric5 unique values
0 missing
Chi1_EA.ri.numeric13 unique values
0 missing
C.025numeric4 unique values
0 missing
CIDnumeric14 unique values
0 missing
CATS2D_01_LLnumeric8 unique values
0 missing
CSInumeric14 unique values
0 missing
CATS2D_02_DLnumeric3 unique values
0 missing
Dznumeric13 unique values
0 missing
CATS2D_06_ALnumeric8 unique values
0 missing
ECCnumeric14 unique values
0 missing
CATS2D_07_ALnumeric9 unique values
0 missing
Eig02_AEA.dm.numeric14 unique values
0 missing
CATS2D_08_ALnumeric6 unique values
0 missing
Eig03_AEA.bo.numeric13 unique values
0 missing
Eig02_AEA.ri.numeric13 unique values
0 missing
Eig03_AEA.ri.numeric14 unique values
0 missing
Eig02_EAnumeric14 unique values
0 missing
Eig03_EA.ri.numeric12 unique values
0 missing
Eig02_EA.ri.numeric14 unique values
0 missing
Eig04_AEA.bo.numeric14 unique values
0 missing
Eig03_EA.bo.numeric14 unique values
0 missing
Eig04_EA.bo.numeric14 unique values
0 missing
Eig04_AEA.ed.numeric14 unique values
0 missing
Eig05_AEA.bo.numeric14 unique values
0 missing
Eig04_EA.dm.numeric8 unique values
0 missing
Eig05_AEA.dm.numeric14 unique values
0 missing
Eig05_EA.bo.numeric14 unique values
0 missing
Eig05_AEA.ed.numeric14 unique values
0 missing
Eig05_EA.dm.numeric4 unique values
0 missing
Eig05_AEA.ri.numeric14 unique values
0 missing
Eig06_AEA.ed.numeric14 unique values
0 missing
Eig05_EAnumeric14 unique values
0 missing
Eig06_EA.ed.numeric14 unique values
0 missing
Eig05_EA.ed.numeric14 unique values
0 missing
Eig07_EA.ri.numeric14 unique values
0 missing
Eig05_EA.ri.numeric14 unique values
0 missing
Eig12_EA.dm.numeric3 unique values
0 missing
Eig06_AEA.bo.numeric14 unique values
0 missing
Eig13_EA.dm.numeric4 unique values
0 missing
Eig06_AEA.dm.numeric14 unique values
0 missing
Eig14_EA.dm.numeric4 unique values
0 missing
Eig06_AEA.ri.numeric14 unique values
0 missing
Eig15_EAnumeric13 unique values
0 missing
Eig06_EAnumeric14 unique values
0 missing
Eig15_EA.bo.numeric14 unique values
0 missing
Eig06_EA.bo.numeric14 unique values
0 missing
Eig15_EA.ed.numeric14 unique values
0 missing
Eig07_AEA.bo.numeric14 unique values
0 missing
Eig15_EA.ri.numeric14 unique values
0 missing
Eig07_AEA.ed.numeric14 unique values
0 missing
Eta_alpha_Anumeric12 unique values
0 missing
Eig07_AEA.ri.numeric14 unique values
0 missing
GATS1pnumeric14 unique values
0 missing
Eig07_EAnumeric14 unique values
0 missing
GATS8inumeric12 unique values
0 missing
Eig07_EA.bo.numeric14 unique values
0 missing
GATS8vnumeric13 unique values
0 missing
Eig07_EA.ed.numeric14 unique values
0 missing
GGI4numeric13 unique values
0 missing
Eig08_AEA.bo.numeric13 unique values
0 missing
GGI5numeric13 unique values
0 missing
Eig08_EA.bo.numeric13 unique values
0 missing
HNarnumeric14 unique values
0 missing
Eig09_AEA.ri.numeric14 unique values
0 missing
JGI4numeric13 unique values
0 missing
Eig09_EAnumeric13 unique values
0 missing
JGI7numeric9 unique values
0 missing
Eig09_EA.ed.numeric14 unique values
0 missing
JGI8numeric8 unique values
0 missing
Eig09_EA.ri.numeric14 unique values
0 missing
MATS1inumeric14 unique values
0 missing
Eig10_AEA.bo.numeric13 unique values
0 missing
MATS1pnumeric14 unique values
0 missing
Eig10_AEA.dm.numeric13 unique values
0 missing
MATS5pnumeric14 unique values
0 missing
Eig10_AEA.ed.numeric12 unique values
0 missing
MLOGPnumeric13 unique values
0 missing
Eig10_EA.ri.numeric13 unique values
0 missing
MLOGP2numeric13 unique values
0 missing
Eig11_AEA.ri.numeric14 unique values
0 missing
Mpnumeric13 unique values
0 missing
Eig11_EA.ri.numeric14 unique values
0 missing
MPC05numeric14 unique values
0 missing
Eig12_AEA.bo.numeric13 unique values
0 missing
MPC06numeric14 unique values
0 missing
Eig13_AEA.bo.numeric13 unique values
0 missing
MPC07numeric13 unique values
0 missing
Eig13_AEA.ed.numeric14 unique values
0 missing
MPC08numeric11 unique values
0 missing
Eig13_AEA.ri.numeric13 unique values
0 missing
MWC09numeric14 unique values
0 missing
Eig13_EAnumeric13 unique values
0 missing
MWC10numeric14 unique values
0 missing
Eig13_EA.bo.numeric14 unique values
0 missing
NaaCHnumeric5 unique values
0 missing
Eig13_EA.ed.numeric13 unique values
0 missing
nABnumeric6 unique values
0 missing
Eig13_EA.ri.numeric13 unique values
0 missing
nCICnumeric4 unique values
0 missing
Eig14_AEA.bo.numeric13 unique values
0 missing
nCIRnumeric5 unique values
0 missing
Eig14_AEA.dm.numeric14 unique values
0 missing
nCsp3numeric6 unique values
0 missing
Eig14_AEA.ed.numeric13 unique values
0 missing
nR06numeric4 unique values
0 missing
Eig14_AEA.ri.numeric14 unique values
0 missing
NRSnumeric4 unique values
0 missing
Eig14_EAnumeric14 unique values
0 missing
NssCH2numeric6 unique values
0 missing
Eig14_EA.bo.numeric14 unique values
0 missing
PCDnumeric14 unique values
0 missing
Eig14_EA.ed.numeric13 unique values
0 missing
PCRnumeric14 unique values
0 missing
Eig14_EA.ri.numeric14 unique values
0 missing
piPC07numeric14 unique values
0 missing
Eig15_AEA.ed.numeric14 unique values
0 missing
piPC08numeric14 unique values
0 missing
Eta_betaSnumeric13 unique values
0 missing
Psi_i_tnumeric3 unique values
0 missing
Eta_epsinumeric13 unique values
0 missing
P_VSA_LogP_3numeric9 unique values
0 missing
Eta_Fnumeric14 unique values
0 missing
P_VSA_MR_1numeric11 unique values
0 missing
Eta_F_Anumeric14 unique values
0 missing
P_VSA_p_1numeric13 unique values
0 missing
Eta_Lnumeric14 unique values
0 missing
Rperimnumeric7 unique values
0 missing
GGI6numeric13 unique values
0 missing
SaaCHnumeric14 unique values
0 missing
GGI9numeric12 unique values
0 missing
SaasCnumeric14 unique values
0 missing
GMTInumeric14 unique values
0 missing
SaasNnumeric8 unique values
0 missing
GMTIVnumeric14 unique values
0 missing
SIC0numeric11 unique values
0 missing
HDcpxnumeric13 unique values
0 missing
SM09_AEA.dm.numeric13 unique values
0 missing
HVcpxnumeric14 unique values
0 missing
SM10_AEA.bo.numeric14 unique values
0 missing
IACnumeric13 unique values
0 missing
SM10_AEA.ri.numeric14 unique values
0 missing
ICRnumeric14 unique values
0 missing
SM13_AEA.ri.numeric14 unique values
0 missing
IDDMnumeric14 unique values
0 missing
SM15_AEA.dm.numeric14 unique values
0 missing
IDEnumeric14 unique values
0 missing
SM15_AEA.ri.numeric14 unique values
0 missing
IDETnumeric14 unique values
0 missing
SpDiam_EA.bo.numeric14 unique values
0 missing
IDMnumeric14 unique values
0 missing
SpMax5_Bh.s.numeric14 unique values
0 missing
IDMTnumeric14 unique values
0 missing
SpMax6_Bh.i.numeric14 unique values
0 missing
ISIZnumeric11 unique values
0 missing
SpMax6_Bh.v.numeric13 unique values
0 missing
IVDMnumeric14 unique values
0 missing
SpMax8_Bh.e.numeric13 unique values
0 missing
LPRSnumeric14 unique values
0 missing
SpMaxA_EA.dm.numeric13 unique values
0 missing
MDDDnumeric14 unique values
0 missing
SpMin1_Bh.e.numeric12 unique values
0 missing
MPC01numeric12 unique values
0 missing
SpMin1_Bh.i.numeric12 unique values
0 missing
MPC02numeric13 unique values
0 missing
SpMin1_Bh.p.numeric13 unique values
0 missing
MPC03numeric13 unique values
0 missing
SpMin1_Bh.v.numeric13 unique values
0 missing
MPC04numeric14 unique values
0 missing
SpMin2_Bh.e.numeric14 unique values
0 missing
MSDnumeric14 unique values
0 missing
SpMin2_Bh.i.numeric12 unique values
0 missing
MWC01numeric12 unique values
0 missing
SpMin2_Bh.p.numeric13 unique values
0 missing
MWC02numeric14 unique values
0 missing
SpMin2_Bh.v.numeric14 unique values
0 missing
MWC03numeric13 unique values
0 missing
SpMin3_Bh.m.numeric14 unique values
0 missing
MWC04numeric13 unique values
0 missing
SpMin3_Bh.s.numeric14 unique values
0 missing
SpMin4_Bh.p.numeric14 unique values
0 missing
SpMin4_Bh.s.numeric14 unique values
0 missing
SpMin4_Bh.v.numeric14 unique values
0 missing
SpMin6_Bh.p.numeric14 unique values
0 missing
SpMin7_Bh.i.numeric13 unique values
0 missing
SpMin7_Bh.v.numeric13 unique values
0 missing
SpMin8_Bh.e.numeric11 unique values
0 missing
SpMin8_Bh.p.numeric13 unique values
0 missing
SpMin8_Bh.s.numeric7 unique values
0 missing
TRSnumeric6 unique values
0 missing
TWCnumeric14 unique values
0 missing
X0Anumeric13 unique values
0 missing
Eig03_EAnumeric13 unique values
0 missing
Eig04_EA.ed.numeric14 unique values
0 missing
SM05_EA.bo.numeric14 unique values
0 missing
SM07_EA.bo.numeric14 unique values
0 missing
SM11_AEA.bo.numeric13 unique values
0 missing
SM13_AEA.dm.numeric14 unique values
0 missing
ALOGP2numeric14 unique values
0 missing
ATS3mnumeric13 unique values
0 missing
ATS3pnumeric14 unique values
0 missing
ATS3snumeric14 unique values
0 missing
ATSC2pnumeric14 unique values
0 missing
ATSC3pnumeric13 unique values
0 missing
ATSC4pnumeric14 unique values
0 missing
ATSC6mnumeric14 unique values
0 missing
ATSC6pnumeric14 unique values
0 missing
ATSC8snumeric13 unique values
0 missing
CATS2D_04_ALnumeric7 unique values
0 missing
Eig07_AEA.dm.numeric14 unique values
0 missing
Eig08_AEA.dm.numeric14 unique values
0 missing
Eig08_AEA.ed.numeric13 unique values
0 missing
Eig08_AEA.ri.numeric13 unique values
0 missing
Eig08_EAnumeric13 unique values
0 missing
Eig08_EA.ri.numeric13 unique values
0 missing
Eig09_AEA.dm.numeric11 unique values
0 missing
Eig09_AEA.ed.numeric14 unique values
0 missing
Eig15_AEA.bo.numeric14 unique values
0 missing
Eta_betaPnumeric9 unique values
0 missing
Eta_Cnumeric14 unique values
0 missing
GATS5mnumeric14 unique values
0 missing
GGI10numeric8 unique values
0 missing
GGI3numeric14 unique values
0 missing
IDDEnumeric14 unique values
0 missing
MATS5mnumeric14 unique values
0 missing
MPC10numeric14 unique values
0 missing
NaasCnumeric5 unique values
0 missing
nBMnumeric8 unique values
0 missing
nCarnumeric7 unique values
0 missing
nCsp2numeric8 unique values
0 missing
Qindexnumeric12 unique values
0 missing
SaaNnumeric14 unique values
0 missing
SdOnumeric14 unique values
0 missing
SM02_AEA.dm.numeric13 unique values
0 missing
SM03_EA.bo.numeric13 unique values
0 missing
SM06_EA.bo.numeric14 unique values
0 missing
SM08_EA.bo.numeric14 unique values
0 missing
SpMax6_Bh.m.numeric14 unique values
0 missing
SpMax7_Bh.m.numeric12 unique values
0 missing
SpMax7_Bh.p.numeric14 unique values
0 missing
SpMin1_Bh.m.numeric13 unique values
0 missing
SpMin5_Bh.p.numeric13 unique values
0 missing
Ucnumeric8 unique values
0 missing
Uinumeric8 unique values
0 missing
X3vnumeric14 unique values
0 missing
X4solnumeric14 unique values
0 missing
X4vnumeric14 unique values
0 missing
X5solnumeric14 unique values
0 missing
X5vnumeric14 unique values
0 missing
ATSC1vnumeric14 unique values
0 missing
ATSC3vnumeric14 unique values
0 missing
ATSC4vnumeric14 unique values
0 missing
ATSC6vnumeric14 unique values
0 missing
ATSC7mnumeric14 unique values
0 missing
ATSC7vnumeric14 unique values
0 missing
CATS2D_05_ALnumeric9 unique values
0 missing
Eig04_AEA.dm.numeric14 unique values
0 missing
Eta_FLnumeric14 unique values
0 missing
GATS5vnumeric14 unique values
0 missing
MATS5vnumeric14 unique values
0 missing
MPC09numeric13 unique values
0 missing
nHnumeric11 unique values
0 missing
P_VSA_e_1numeric13 unique values
0 missing
P_VSA_i_2numeric14 unique values
0 missing
P_VSA_m_1numeric13 unique values
0 missing
P_VSA_MR_2numeric8 unique values
0 missing
P_VSA_p_3numeric14 unique values
0 missing
P_VSA_s_2numeric13 unique values
0 missing
P_VSA_s_3numeric12 unique values
0 missing
P_VSA_v_1numeric13 unique values
0 missing
P_VSA_v_3numeric14 unique values
0 missing
SdssCnumeric14 unique values
0 missing
SM07_EA.ri.numeric14 unique values
0 missing
SM08_EA.ri.numeric14 unique values
0 missing
SM09_EA.bo.numeric14 unique values
0 missing
SM09_EA.ri.numeric14 unique values
0 missing
SM10_EA.bo.numeric13 unique values
0 missing
SM10_EA.ri.numeric14 unique values
0 missing
SM11_EA.bo.numeric14 unique values
0 missing
SM11_EA.ri.numeric14 unique values
0 missing
SM12_EA.bo.numeric14 unique values
0 missing
SM13_EA.bo.numeric14 unique values
0 missing
SM14_EA.bo.numeric14 unique values
0 missing
SpMax6_Bh.e.numeric14 unique values
0 missing
SpMin4_Bh.e.numeric13 unique values
0 missing
SpMin4_Bh.i.numeric13 unique values
0 missing
SpMin4_Bh.m.numeric14 unique values
0 missing
SpMin5_Bh.s.numeric12 unique values
0 missing
SpMin6_Bh.m.numeric13 unique values
0 missing
SpMin7_Bh.e.numeric14 unique values
0 missing
SpMin7_Bh.s.numeric10 unique values
0 missing
AECCnumeric14 unique values
0 missing
ALOGPnumeric14 unique values
0 missing
ATS1enumeric13 unique values
0 missing
ATS1inumeric14 unique values
0 missing
ATS1pnumeric14 unique values
0 missing
ATS1snumeric14 unique values
0 missing
ATS1vnumeric14 unique values
0 missing
ATS2enumeric14 unique values
0 missing
ATS2inumeric14 unique values
0 missing
ATS2snumeric14 unique values
0 missing
ATS2vnumeric14 unique values
0 missing
ATS3enumeric14 unique values
0 missing
ATS3inumeric14 unique values
0 missing
ATS3vnumeric14 unique values
0 missing
ATS4enumeric14 unique values
0 missing
ATS4inumeric14 unique values
0 missing
ATS4pnumeric14 unique values
0 missing
ATS4vnumeric14 unique values
0 missing
ATS5enumeric14 unique values
0 missing
ATS5inumeric14 unique values
0 missing
ATS5snumeric14 unique values
0 missing
ATS5vnumeric14 unique values
0 missing
ATS6enumeric14 unique values
0 missing
ATS6inumeric14 unique values
0 missing
ATS6pnumeric14 unique values
0 missing
ATS6vnumeric14 unique values
0 missing
ATS7snumeric14 unique values
0 missing
ATS8enumeric13 unique values
0 missing
ATS8snumeric13 unique values
0 missing
ATSC1inumeric14 unique values
0 missing
ATSC1pnumeric14 unique values
0 missing
ATSC3inumeric14 unique values
0 missing
ATSC5inumeric14 unique values
0 missing
ATSC5mnumeric14 unique values
0 missing
ATSC7inumeric13 unique values
0 missing
ATSC8inumeric13 unique values
0 missing
ATSC8mnumeric13 unique values
0 missing
BBInumeric13 unique values
0 missing
BIDnumeric12 unique values
0 missing
CENTnumeric14 unique values
0 missing
Chi0_AEA.bo.numeric14 unique values
0 missing
Chi0_AEA.dm.numeric14 unique values
0 missing
Chi0_AEA.ed.numeric14 unique values
0 missing

62 properties

15
Number of instances (rows) of the dataset.
358
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.
357
Number of numeric attributes.
1
Number of nominal 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.
Second quartile (Median) of entropy among attributes.
23.87
Number of attributes divided by the number of instances.
Average number of distinct values among the attributes of the nominal type.
-0.38
Second quartile (Median) of kurtosis 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.
-0.22
Mean skewness among attributes of the numeric type.
3.47
Second quartile (Median) of means among attributes of the numeric type.
Percentage of instances belonging to the most frequent class.
128.67
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.
-0.22
Second quartile (Median) of skewness among attributes of the numeric type.
Maximum entropy among attributes.
-2.06
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
0.69
Second quartile (Median) of standard deviation of attributes of the numeric type.
8.03
Maximum kurtosis among attributes of the numeric type.
-3.37
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
24455
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.
0.43
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.
99.72
Percentage of numeric attributes.
7.2
Third quartile of means among attributes of the numeric type.
The maximum number of distinct values among attributes of the nominal type.
-2.15
Minimum skewness among attributes of the numeric type.
0.28
Percentage of nominal attributes.
Third quartile of mutual information between the nominal attributes and the target attribute.
2.61
Maximum skewness among attributes of the numeric type.
0
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
0.24
Third quartile of skewness among attributes of the numeric type.
21925.04
Maximum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
-0.76
First quartile of kurtosis among attributes of the numeric type.
2.24
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.
1.3
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
-0.07
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.
149.33
Mean of means among attributes of the numeric type.
-0.74
First quartile of skewness among attributes of the numeric type.
-0.34
Average class difference between consecutive instances.
Average mutual information between the nominal attributes and the target attribute.
0.34
First 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
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