Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2366

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2366

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: CHEMBL2366 (TID: 10444), and it has 44 rows and 183 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.

185 features

pXC50 (target)numeric42 unique values
0 missing
molecule_id (row identifier)nominal44 unique values
0 missing
SaasCnumeric42 unique values
0 missing
Eig03_EA.bo.numeric31 unique values
0 missing
SM13_AEA.ri.numeric31 unique values
0 missing
CATS2D_03_PLnumeric3 unique values
0 missing
CATS2D_04_PLnumeric3 unique values
0 missing
MCDnumeric27 unique values
0 missing
piPC05numeric36 unique values
0 missing
SM08_EA.bo.numeric36 unique values
0 missing
Eig01_EA.bo.numeric23 unique values
0 missing
MATS3enumeric33 unique values
0 missing
RBFnumeric22 unique values
0 missing
SM11_AEA.ri.numeric23 unique values
0 missing
SpDiam_EA.bo.numeric23 unique values
0 missing
SpMax_EA.bo.numeric23 unique values
0 missing
SpMin1_Bh.e.numeric21 unique values
0 missing
SpMin1_Bh.i.numeric19 unique values
0 missing
SpMin1_Bh.v.numeric25 unique values
0 missing
SM09_EA.bo.numeric36 unique values
0 missing
ATS7pnumeric42 unique values
0 missing
ATS8enumeric42 unique values
0 missing
ATS8inumeric40 unique values
0 missing
ATSC8inumeric42 unique values
0 missing
ATSC8mnumeric42 unique values
0 missing
ATSC8pnumeric42 unique values
0 missing
LOCnumeric28 unique values
0 missing
ATSC3enumeric33 unique values
0 missing
ATSC6snumeric42 unique values
0 missing
SsNH2numeric26 unique values
0 missing
SdNHnumeric30 unique values
0 missing
SpMax1_Bh.p.numeric28 unique values
0 missing
ATSC3snumeric40 unique values
0 missing
ATSC8enumeric39 unique values
0 missing
piPC04numeric32 unique values
0 missing
SM06_EA.bo.numeric33 unique values
0 missing
ATS4mnumeric38 unique values
0 missing
ATS4pnumeric39 unique values
0 missing
ATS4vnumeric39 unique values
0 missing
ATS5enumeric39 unique values
0 missing
ATS5mnumeric38 unique values
0 missing
ATS5pnumeric38 unique values
0 missing
ATS5vnumeric39 unique values
0 missing
ATS6enumeric38 unique values
0 missing
ATS6inumeric38 unique values
0 missing
ATS6mnumeric36 unique values
0 missing
ATS6pnumeric39 unique values
0 missing
ATS6snumeric39 unique values
0 missing
ATS6vnumeric40 unique values
0 missing
ATS7mnumeric42 unique values
0 missing
ATS7snumeric41 unique values
0 missing
ATS7vnumeric39 unique values
0 missing
ATS8mnumeric40 unique values
0 missing
ATS8pnumeric41 unique values
0 missing
ATS8vnumeric42 unique values
0 missing
ATSC4inumeric40 unique values
0 missing
ATSC4mnumeric40 unique values
0 missing
ATSC5inumeric39 unique values
0 missing
ATSC6inumeric40 unique values
0 missing
ATSC6mnumeric40 unique values
0 missing
ATSC6pnumeric40 unique values
0 missing
ATSC7inumeric42 unique values
0 missing
ATSC7mnumeric42 unique values
0 missing
ATSC7pnumeric42 unique values
0 missing
ATSC8vnumeric42 unique values
0 missing
Chi1_AEA.bo.numeric36 unique values
0 missing
Chi1_AEA.dm.numeric36 unique values
0 missing
Chi1_AEA.ed.numeric36 unique values
0 missing
Chi1_AEA.ri.numeric36 unique values
0 missing
Chi1_EAnumeric36 unique values
0 missing
Chi1_EA.bo.numeric39 unique values
0 missing
Chi1_EA.ed.numeric37 unique values
0 missing
Chi1_EA.ri.numeric38 unique values
0 missing
Eig14_AEA.bo.numeric37 unique values
0 missing
Eig15_EA.bo.numeric31 unique values
0 missing
Eta_Fnumeric42 unique values
0 missing
IDMnumeric38 unique values
0 missing
MAXDPnumeric42 unique values
0 missing
MWC04numeric36 unique values
0 missing
Psi_e_0numeric42 unique values
0 missing
Psi_e_1numeric41 unique values
0 missing
RDSQnumeric39 unique values
0 missing
SM02_EA.ed.numeric34 unique values
0 missing
SssNHnumeric32 unique values
0 missing
X2numeric36 unique values
0 missing
X2solnumeric36 unique values
0 missing
X2vnumeric40 unique values
0 missing
X4vnumeric40 unique values
0 missing
ZM2MulPernumeric40 unique values
0 missing
C.025numeric7 unique values
0 missing
CATS2D_00_DDnumeric2 unique values
0 missing
CATS2D_00_DPnumeric2 unique values
0 missing
CATS2D_00_PPnumeric2 unique values
0 missing
CATS2D_02_DDnumeric2 unique values
0 missing
CATS2D_02_DPnumeric2 unique values
0 missing
CATS2D_02_PLnumeric2 unique values
0 missing
CATS2D_05_PLnumeric3 unique values
0 missing
MATS1snumeric32 unique values
0 missing
N.066numeric2 unique values
0 missing
N.074numeric3 unique values
0 missing
NdNHnumeric2 unique values
0 missing
nN.C.N.numeric2 unique values
0 missing
nRNH2numeric2 unique values
0 missing
NsNH2numeric2 unique values
0 missing
PCDnumeric39 unique values
0 missing
X1Anumeric20 unique values
0 missing
Eig07_AEA.bo.numeric33 unique values
0 missing
Eig07_EA.bo.numeric31 unique values
0 missing
P_VSA_LogP_5numeric22 unique values
0 missing
Eig01_AEA.dm.numeric22 unique values
0 missing
Eig01_EA.dm.numeric10 unique values
0 missing
MATS1vnumeric24 unique values
0 missing
nRCONHRnumeric3 unique values
0 missing
O.058numeric6 unique values
0 missing
PDInumeric27 unique values
0 missing
SdOnumeric29 unique values
0 missing
SM07_EA.dm.numeric9 unique values
0 missing
SM08_EA.dm.numeric16 unique values
0 missing
SM09_EA.dm.numeric9 unique values
0 missing
SM10_EA.dm.numeric13 unique values
0 missing
SM11_EA.dm.numeric9 unique values
0 missing
SM12_EA.dm.numeric13 unique values
0 missing
SM13_EA.dm.numeric9 unique values
0 missing
SM14_EA.dm.numeric13 unique values
0 missing
SM15_EA.dm.numeric9 unique values
0 missing
SpDiam_AEA.dm.numeric22 unique values
0 missing
SpDiam_EA.dm.numeric10 unique values
0 missing
SpMax_AEA.dm.numeric22 unique values
0 missing
SpMax_EA.dm.numeric10 unique values
0 missing
PW5numeric18 unique values
0 missing
ATS8snumeric41 unique values
0 missing
CIC3numeric40 unique values
0 missing
Eig06_EA.ed.numeric37 unique values
0 missing
GGI8numeric37 unique values
0 missing
Rperimnumeric14 unique values
0 missing
SM15_AEA.dm.numeric37 unique values
0 missing
SpMin6_Bh.e.numeric37 unique values
0 missing
SpMax1_Bh.v.numeric32 unique values
0 missing
SpMAD_EA.ri.numeric33 unique values
0 missing
GNarnumeric27 unique values
0 missing
HNarnumeric23 unique values
0 missing
X0Anumeric22 unique values
0 missing
ATSC8snumeric42 unique values
0 missing
DELSnumeric42 unique values
0 missing
ATSC6enumeric38 unique values
0 missing
SpMAD_EA.bo.numeric39 unique values
0 missing
SpMax1_Bh.e.numeric29 unique values
0 missing
SpMax1_Bh.i.numeric27 unique values
0 missing
CIC4numeric36 unique values
0 missing
Eta_betaS_Anumeric24 unique values
0 missing
ATS1mnumeric30 unique values
0 missing
ATS1pnumeric30 unique values
0 missing
ATS1vnumeric29 unique values
0 missing
ATS2mnumeric33 unique values
0 missing
ATS2pnumeric33 unique values
0 missing
ATS2snumeric35 unique values
0 missing
ATS2vnumeric30 unique values
0 missing
ATS3enumeric33 unique values
0 missing
ATS3inumeric34 unique values
0 missing
ATS3mnumeric35 unique values
0 missing
ATS3pnumeric36 unique values
0 missing
ATS3vnumeric36 unique values
0 missing
ATS4enumeric35 unique values
0 missing
ATS4inumeric36 unique values
0 missing
ATS5inumeric36 unique values
0 missing
ATSC1inumeric28 unique values
0 missing
ATSC1mnumeric30 unique values
0 missing
ATSC2inumeric34 unique values
0 missing
ATSC2mnumeric34 unique values
0 missing
ATSC3inumeric35 unique values
0 missing
ATSC3mnumeric36 unique values
0 missing
ATSC3pnumeric36 unique values
0 missing
ATSC4pnumeric40 unique values
0 missing
ATSC4vnumeric39 unique values
0 missing
ATSC5mnumeric39 unique values
0 missing
ATSC5pnumeric39 unique values
0 missing
ATSC5vnumeric39 unique values
0 missing
BBInumeric23 unique values
0 missing
BLTA96numeric31 unique values
0 missing
BLTD48numeric31 unique values
0 missing
BLTF96numeric29 unique values
0 missing
C.006numeric7 unique values
0 missing
C.024numeric8 unique values
0 missing
CATS2D_02_DAnumeric6 unique values
0 missing
CATS2D_05_DLnumeric11 unique values
0 missing

62 properties

44
Number of instances (rows) of the dataset.
185
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.
184
Number of numeric attributes.
1
Number of nominal attributes.
99.46
Percentage of numeric attributes.
7.3
Third quartile of means 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.
0.54
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.
-1.43
Minimum skewness among attributes of the numeric type.
First quartile of entropy among attributes.
0.48
Third quartile of skewness among attributes of the numeric type.
2.31
Maximum skewness among attributes of the numeric type.
0.01
Minimum standard deviation of attributes of the numeric type.
-1.59
First quartile of kurtosis among attributes of the numeric type.
4.56
Third quartile of standard deviation of attributes of the numeric type.
231.82
Maximum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
Number of instances belonging to the least frequent class.
1.95
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.
-1.12
Mean kurtosis among attributes of the numeric type.
-0.11
First quartile of skewness among attributes of the numeric type.
14.5
Mean of means among attributes of the numeric type.
0.42
First quartile of standard deviation of attributes of the numeric type.
0.2
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.
-1.52
Second quartile (Median) of kurtosis among attributes of the numeric type.
4.2
Number of attributes divided by the number of instances.
Average number of distinct values among the attributes of the nominal type.
4.27
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.
0.04
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.
7.44
Mean standard deviation of attributes of the numeric type.
0.27
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.
0.71
Second quartile (Median) of standard deviation of attributes of the numeric type.
Maximum entropy among attributes.
-1.93
Minimum kurtosis among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
7.93
Maximum kurtosis among attributes of the numeric type.
-4.47
Minimum of means among attributes of the numeric type.
0
Percentage of missing values.
-0.61
Third quartile of kurtosis among attributes of the numeric type.
536.38
Maximum of means among attributes of the numeric type.
Minimal 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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