Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6068

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6068

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: CHEMBL6068 (TID: 102876), and it has 42 rows and 310 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.

312 features

pXC50 (target)numeric41 unique values
0 missing
molecule_id (row identifier)nominal42 unique values
0 missing
X2vnumeric41 unique values
0 missing
SpMin3_Bh.s.numeric40 unique values
0 missing
X3vnumeric42 unique values
0 missing
D.Dtr05numeric22 unique values
0 missing
SM14_EA.ed.numeric33 unique values
0 missing
MPC07numeric31 unique values
0 missing
SM15_EA.ed.numeric33 unique values
0 missing
MPC08numeric29 unique values
0 missing
Eig03_AEA.bo.numeric34 unique values
0 missing
Eta_betaS_Anumeric24 unique values
0 missing
Eig03_EAnumeric35 unique values
0 missing
JGI5numeric26 unique values
0 missing
Eig04_AEA.ed.numeric33 unique values
0 missing
ATSC7mnumeric42 unique values
0 missing
Eig08_AEA.dm.numeric30 unique values
0 missing
ATSC7pnumeric42 unique values
0 missing
GATS8pnumeric30 unique values
0 missing
ATSC7vnumeric42 unique values
0 missing
GMTIVnumeric39 unique values
0 missing
CATS2D_09_ALnumeric5 unique values
0 missing
S1Knumeric38 unique values
0 missing
ZM2Pernumeric39 unique values
0 missing
SdOnumeric42 unique values
0 missing
nR05numeric3 unique values
0 missing
SM11_AEA.bo.numeric35 unique values
0 missing
ON0Vnumeric36 unique values
0 missing
SPInumeric35 unique values
0 missing
SpMin3_Bh.m.numeric37 unique values
0 missing
D.Dtr09numeric12 unique values
0 missing
SRW05numeric3 unique values
0 missing
ATS2mnumeric41 unique values
0 missing
SRW07numeric5 unique values
0 missing
CENTnumeric33 unique values
0 missing
SRW09numeric12 unique values
0 missing
Dznumeric37 unique values
0 missing
SpMin5_Bh.s.numeric22 unique values
0 missing
Eig03_EA.bo.numeric35 unique values
0 missing
GATS1snumeric40 unique values
0 missing
Eig04_EA.ed.numeric33 unique values
0 missing
SAdonnumeric12 unique values
0 missing
S0Knumeric29 unique values
0 missing
GGI6numeric26 unique values
0 missing
SM13_AEA.dm.numeric33 unique values
0 missing
P_VSA_LogP_7numeric25 unique values
0 missing
SM13_AEA.ri.numeric35 unique values
0 missing
X2Anumeric28 unique values
0 missing
SMTIVnumeric39 unique values
0 missing
ATS1pnumeric39 unique values
0 missing
X2numeric35 unique values
0 missing
ATS2pnumeric39 unique values
0 missing
SpMin4_Bh.p.numeric37 unique values
0 missing
GGI4numeric34 unique values
0 missing
AECCnumeric34 unique values
0 missing
SpMax4_Bh.p.numeric35 unique values
0 missing
HVcpxnumeric35 unique values
0 missing
SpMax4_Bh.v.numeric33 unique values
0 missing
IDEnumeric35 unique values
0 missing
SpMin4_Bh.e.numeric29 unique values
0 missing
GATS7snumeric39 unique values
0 missing
ATS4vnumeric41 unique values
0 missing
Eig12_AEA.dm.numeric24 unique values
0 missing
ATS5pnumeric42 unique values
0 missing
Eta_C_Anumeric41 unique values
0 missing
ATS5vnumeric42 unique values
0 missing
SpMax1_Bh.i.numeric36 unique values
0 missing
ATS6pnumeric42 unique values
0 missing
PW4numeric27 unique values
0 missing
ATS6vnumeric42 unique values
0 missing
Chi1_AEA.bo.numeric35 unique values
0 missing
ATSC5inumeric42 unique values
0 missing
Chi1_AEA.dm.numeric35 unique values
0 missing
Eig04_AEA.dm.numeric35 unique values
0 missing
Chi1_AEA.ed.numeric35 unique values
0 missing
Eig07_AEA.ed.numeric25 unique values
0 missing
Chi1_AEA.ri.numeric35 unique values
0 missing
Eig07_EA.ed.numeric25 unique values
0 missing
Chi1_EAnumeric35 unique values
0 missing
MPC03numeric27 unique values
0 missing
AACnumeric36 unique values
0 missing
MPC04numeric26 unique values
0 missing
ALOGPnumeric41 unique values
0 missing
MPC06numeric32 unique values
0 missing
ALOGP2numeric41 unique values
0 missing
MWC04numeric32 unique values
0 missing
AMWnumeric41 unique values
0 missing
MWC05numeric33 unique values
0 missing
ARRnumeric23 unique values
0 missing
SM02_AEA.ri.numeric25 unique values
0 missing
ATS1enumeric39 unique values
0 missing
X5numeric35 unique values
0 missing
ATS1inumeric41 unique values
0 missing
ATS7inumeric38 unique values
0 missing
ATS1mnumeric40 unique values
0 missing
SpMin3_Bh.p.numeric38 unique values
0 missing
ATS1snumeric39 unique values
0 missing
SpMin3_Bh.v.numeric37 unique values
0 missing
ATS2enumeric41 unique values
0 missing
Chi0_EA.dm.numeric38 unique values
0 missing
ATS2inumeric38 unique values
0 missing
P_VSA_s_3numeric40 unique values
0 missing
ATS2snumeric42 unique values
0 missing
ATSC3pnumeric41 unique values
0 missing
ATS3enumeric40 unique values
0 missing
ATS8snumeric33 unique values
0 missing
ATS3inumeric42 unique values
0 missing
MATS4inumeric39 unique values
0 missing
ATS3mnumeric42 unique values
0 missing
MWC09numeric35 unique values
0 missing
ATS3pnumeric42 unique values
0 missing
MWC10numeric35 unique values
0 missing
ON1Vnumeric39 unique values
0 missing
SpMin4_Bh.m.numeric35 unique values
0 missing
SpMin4_Bh.s.numeric22 unique values
0 missing
TWCnumeric35 unique values
0 missing
Hynumeric37 unique values
0 missing
Eig05_AEA.dm.numeric38 unique values
0 missing
Eig06_AEA.dm.numeric42 unique values
0 missing
SpMax5_Bh.v.numeric39 unique values
0 missing
SpMin6_Bh.s.numeric9 unique values
0 missing
X3Anumeric27 unique values
0 missing
CATS2D_02_ALnumeric10 unique values
0 missing
X5solnumeric37 unique values
0 missing
MATS1snumeric36 unique values
0 missing
MATS1vnumeric37 unique values
0 missing
ATS7pnumeric38 unique values
0 missing
ATS8pnumeric33 unique values
0 missing
ATSC7inumeric42 unique values
0 missing
ATSC8inumeric38 unique values
0 missing
Chi0_EA.ed.numeric35 unique values
0 missing
Chi1_EA.ed.numeric35 unique values
0 missing
CSInumeric33 unique values
0 missing
ECCnumeric34 unique values
0 missing
Eig08_AEA.ri.numeric24 unique values
0 missing
Eig09_AEA.ri.numeric23 unique values
0 missing
Eig09_EAnumeric19 unique values
0 missing
Eig10_EA.ed.numeric25 unique values
0 missing
Eig12_AEA.bo.numeric25 unique values
0 missing
Eig13_AEA.bo.numeric25 unique values
0 missing
MATS1inumeric40 unique values
0 missing
MPC09numeric21 unique values
0 missing
RDCHInumeric34 unique values
0 missing
SM03_AEA.dm.numeric19 unique values
0 missing
SM05_AEA.ri.numeric25 unique values
0 missing
Spnumeric41 unique values
0 missing
SpMax5_Bh.p.numeric40 unique values
0 missing
SpMax7_Bh.p.numeric32 unique values
0 missing
SpMax7_Bh.v.numeric31 unique values
0 missing
SpMin3_Bh.e.numeric41 unique values
0 missing
SpMin3_Bh.i.numeric40 unique values
0 missing
SpMin5_Bh.e.numeric39 unique values
0 missing
SpMin5_Bh.i.numeric39 unique values
0 missing
SpMin6_Bh.e.numeric35 unique values
0 missing
SpMin6_Bh.i.numeric34 unique values
0 missing
SpMin6_Bh.m.numeric31 unique values
0 missing
SpMin6_Bh.p.numeric37 unique values
0 missing
SpMin6_Bh.v.numeric37 unique values
0 missing
SpMin7_Bh.e.numeric23 unique values
0 missing
SpMin7_Bh.i.numeric23 unique values
0 missing
TIC2numeric39 unique values
0 missing
TIC3numeric39 unique values
0 missing
TIC4numeric38 unique values
0 missing
TPCnumeric32 unique values
0 missing
VARnumeric26 unique values
0 missing
Wapnumeric33 unique values
0 missing
X1Kupnumeric41 unique values
0 missing
X1MulPernumeric38 unique values
0 missing
X1Pernumeric39 unique values
0 missing
Eig09_AEA.dm.numeric26 unique values
0 missing
ATS7mnumeric38 unique values
0 missing
ATS7enumeric38 unique values
0 missing
ATSC6enumeric42 unique values
0 missing
SpDiam_AEA.bo.numeric31 unique values
0 missing
GATS8vnumeric31 unique values
0 missing
ATS4pnumeric42 unique values
0 missing
ATS6enumeric42 unique values
0 missing
ATS6inumeric42 unique values
0 missing
ATSC6inumeric42 unique values
0 missing
Eta_Cnumeric42 unique values
0 missing
piPC06numeric33 unique values
0 missing
ATSC1pnumeric41 unique values
0 missing
ATSC2pnumeric41 unique values
0 missing
ATSC6pnumeric41 unique values
0 missing
Eta_Lnumeric42 unique values
0 missing
MPC05numeric31 unique values
0 missing
SpMax4_Bh.e.numeric36 unique values
0 missing
CATS2D_00_DDnumeric4 unique values
0 missing
CATS2D_00_DPnumeric4 unique values
0 missing
CATS2D_00_PPnumeric4 unique values
0 missing
GATS3vnumeric38 unique values
0 missing
GGI7numeric21 unique values
0 missing
NsNH2numeric4 unique values
0 missing
SsNH2numeric42 unique values
0 missing
Eig10_AEA.dm.numeric29 unique values
0 missing
AMRnumeric41 unique values
0 missing
ATS1vnumeric39 unique values
0 missing
ATS2vnumeric40 unique values
0 missing
ATS7vnumeric38 unique values
0 missing
ATSC8pnumeric39 unique values
0 missing
Chi0_EA.bo.numeric34 unique values
0 missing
Eig09_AEA.ed.numeric22 unique values
0 missing
Eig10_AEA.bo.numeric30 unique values
0 missing
Eig10_AEA.ed.numeric26 unique values
0 missing
Eig11_AEA.ed.numeric27 unique values
0 missing
Eta_alphanumeric39 unique values
0 missing
Psi_i_0numeric41 unique values
0 missing
Psi_i_1numeric42 unique values
0 missing
SAtotnumeric41 unique values
0 missing
SpMax4_Bh.i.numeric36 unique values
0 missing
SpMax7_Bh.m.numeric28 unique values
0 missing
SpMin7_Bh.v.numeric32 unique values
0 missing
Svnumeric41 unique values
0 missing
VvdwMGnumeric40 unique values
0 missing
VvdwZAZnumeric41 unique values
0 missing
Vxnumeric40 unique values
0 missing
X0vnumeric41 unique values
0 missing
X1solnumeric37 unique values
0 missing
X1vnumeric41 unique values
0 missing
X3numeric35 unique values
0 missing
X3solnumeric37 unique values
0 missing
X1Anumeric25 unique values
0 missing
X4solnumeric37 unique values
0 missing
ZM2MulPernumeric39 unique values
0 missing
ZM2Vnumeric36 unique values
0 missing
PW5numeric26 unique values
0 missing
SM03_EA.ri.numeric33 unique values
0 missing
ATSC6vnumeric42 unique values
0 missing
CATS2D_06_LLnumeric9 unique values
0 missing
SpMax5_Bh.m.numeric40 unique values
0 missing
SpMin2_Bh.m.numeric38 unique values
0 missing
Eig08_AEA.ed.numeric23 unique values
0 missing
Eig13_AEA.ed.numeric20 unique values
0 missing
IDDEnumeric34 unique values
0 missing
MWC03numeric32 unique values
0 missing
MWC06numeric35 unique values
0 missing
MWC07numeric34 unique values
0 missing
MWC08numeric35 unique values
0 missing
Polnumeric22 unique values
0 missing
Qindexnumeric14 unique values
0 missing
RDSQnumeric35 unique values
0 missing
SpAD_AEA.ed.numeric35 unique values
0 missing
SRW08numeric35 unique values
0 missing
X4numeric35 unique values
0 missing
ZM2numeric32 unique values
0 missing
ZM2Madnumeric42 unique values
0 missing
IC2numeric39 unique values
0 missing
GATS7enumeric38 unique values
0 missing
MATS7inumeric41 unique values
0 missing
SpDiam_AEA.ri.numeric35 unique values
0 missing
X4vnumeric42 unique values
0 missing
Eig03_AEA.dm.numeric40 unique values
0 missing
GGI1numeric13 unique values
0 missing
SpMin2_Bh.p.numeric36 unique values
0 missing
ATS3vnumeric42 unique values
0 missing
GATS3inumeric40 unique values
0 missing
SpMin5_Bh.p.numeric40 unique values
0 missing
SpMin5_Bh.v.numeric38 unique values
0 missing
IC3numeric39 unique values
0 missing
Eig03_AEA.ri.numeric41 unique values
0 missing
Eig03_EA.ri.numeric41 unique values
0 missing
MATS3vnumeric40 unique values
0 missing
ATSC1inumeric39 unique values
0 missing
Eig08_EA.ed.numeric24 unique values
0 missing
SM03_AEA.ri.numeric24 unique values
0 missing
Psi_e_Anumeric39 unique values
0 missing
Psi_i_Anumeric39 unique values
0 missing
CATS2D_02_PLnumeric3 unique values
0 missing
CATS2D_03_PLnumeric6 unique values
0 missing
X2solnumeric37 unique values
0 missing
ZM1Kupnumeric41 unique values
0 missing
ZM1MulPernumeric39 unique values
0 missing
ZM1Pernumeric39 unique values
0 missing
ZM1Vnumeric34 unique values
0 missing
ZM2Kupnumeric42 unique values
0 missing
SpMin4_Bh.i.numeric32 unique values
0 missing
Eta_FLnumeric40 unique values
0 missing
GGI3numeric26 unique values
0 missing
MATS1pnumeric36 unique values
0 missing
SM07_EA.ri.numeric41 unique values
0 missing
SM08_EA.ri.numeric41 unique values
0 missing
SM09_EA.ri.numeric39 unique values
0 missing
SM10_EA.ri.numeric42 unique values
0 missing
SM11_EA.ri.numeric41 unique values
0 missing
SM12_EA.ri.numeric41 unique values
0 missing
CATS2D_05_LLnumeric9 unique values
0 missing
SpAD_AEA.bo.numeric35 unique values
0 missing
SpAD_AEA.ri.numeric42 unique values
0 missing
SpAD_EAnumeric35 unique values
0 missing
SpAD_EA.ed.numeric35 unique values
0 missing
SpMaxA_AEA.dm.numeric28 unique values
0 missing
SRW06numeric33 unique values
0 missing
SpDiam_EA.ed.numeric35 unique values
0 missing
Chi1_EA.dm.numeric39 unique values
0 missing
P_VSA_MR_5numeric30 unique values
0 missing
Eig03_EA.ed.numeric35 unique values
0 missing
Eig11_AEA.ri.numeric28 unique values
0 missing
Eig11_EAnumeric23 unique values
0 missing
Eig11_EA.ed.numeric23 unique values
0 missing
Eig11_EA.ri.numeric31 unique values
0 missing
nCIRnumeric6 unique values
0 missing
piPC08numeric30 unique values
0 missing
SM05_AEA.dm.numeric23 unique values
0 missing
SM06_AEA.ri.numeric23 unique values
0 missing
SM12_AEA.dm.numeric35 unique values
0 missing
MATS3inumeric40 unique values
0 missing
MATS8inumeric37 unique values
0 missing
P_VSA_LogP_1numeric8 unique values
0 missing
CATS2D_03_ALnumeric11 unique values
0 missing
Eig10_EA.bo.numeric32 unique values
0 missing
SRW10numeric35 unique values
0 missing
X5vnumeric42 unique values
0 missing

62 properties

42
Number of instances (rows) of the dataset.
312
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.
311
Number of numeric attributes.
1
Number of nominal attributes.
-1.04
Second quartile (Median) of kurtosis among attributes of the numeric type.
7.43
Number of attributes divided by the number of instances.
Average number of distinct values among the attributes of the nominal type.
3.28
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.
0.33
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.
73.54
Mean standard deviation of attributes of the numeric type.
0.35
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.
0.89
Second quartile (Median) of standard deviation of attributes of the numeric type.
Maximum entropy among attributes.
-2.08
Minimum kurtosis among attributes of the numeric type.
-2.86
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
6.41
Maximum kurtosis among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
0
Percentage of missing values.
-0.49
Third quartile of kurtosis among attributes of the numeric type.
10978.5
Maximum of means among attributes of the numeric type.
The minimal number of distinct values among attributes of the nominal type.
99.68
Percentage of numeric attributes.
8.35
Third quartile of means among attributes of the numeric type.
Maximum mutual information between the nominal attributes and the target attribute.
-1.92
Minimum skewness among attributes of the numeric type.
0.32
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.
0.59
Third quartile of skewness among attributes of the numeric type.
2.52
Maximum skewness among attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
-1.3
First quartile of kurtosis among attributes of the numeric type.
2.71
Third quartile of standard deviation of attributes of the numeric type.
8609.96
Maximum standard deviation of attributes of the numeric type.
Number of instances belonging to the least frequent class.
1.08
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.
-0.63
Mean kurtosis among attributes of the numeric type.
0.08
First quartile of skewness among attributes of the numeric type.
91.89
Mean of means among attributes of the numeric type.
0.39
First quartile of standard deviation of attributes of the numeric type.
0.34
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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