Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4352

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4352

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: CHEMBL4352 (TID: 100042), and it has 14 rows and 229 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.

231 features

pXC50 (target)numeric12 unique values
0 missing
molecule_id (row identifier)nominal14 unique values
0 missing
ATSC1enumeric9 unique values
0 missing
ATSC6mnumeric14 unique values
0 missing
ATSC7mnumeric14 unique values
0 missing
CATS2D_07_NLnumeric5 unique values
0 missing
Eig10_AEA.bo.numeric13 unique values
0 missing
Eig10_AEA.ri.numeric13 unique values
0 missing
Eig10_EAnumeric13 unique values
0 missing
Eig10_EA.bo.numeric13 unique values
0 missing
Eig10_EA.ed.numeric14 unique values
0 missing
Eig10_EA.ri.numeric13 unique values
0 missing
Eig15_AEA.bo.numeric8 unique values
0 missing
GATS6enumeric14 unique values
0 missing
GATS6snumeric14 unique values
0 missing
GATS8vnumeric14 unique values
0 missing
JGI4numeric10 unique values
0 missing
JGI9numeric10 unique values
0 missing
MATS5mnumeric13 unique values
0 missing
MATS5snumeric14 unique values
0 missing
MATS6enumeric12 unique values
0 missing
MATS6mnumeric14 unique values
0 missing
MATS6snumeric14 unique values
0 missing
MATS6vnumeric14 unique values
0 missing
MATS8inumeric14 unique values
0 missing
MATS8vnumeric14 unique values
0 missing
P_VSA_i_3numeric8 unique values
0 missing
S3Knumeric13 unique values
0 missing
SM04_AEA.dm.numeric13 unique values
0 missing
SM05_AEA.ri.numeric14 unique values
0 missing
SpMax6_Bh.e.numeric10 unique values
0 missing
SpMax6_Bh.i.numeric13 unique values
0 missing
SpMax7_Bh.m.numeric12 unique values
0 missing
SpMin5_Bh.m.numeric14 unique values
0 missing
SpMin5_Bh.s.numeric14 unique values
0 missing
SpMin6_Bh.m.numeric11 unique values
0 missing
SpMin6_Bh.p.numeric12 unique values
0 missing
SpMin6_Bh.s.numeric13 unique values
0 missing
SpMin6_Bh.v.numeric13 unique values
0 missing
Uindexnumeric14 unique values
0 missing
Xindexnumeric13 unique values
0 missing
SpMax5_Bh.i.numeric14 unique values
0 missing
SpMax5_Bh.p.numeric14 unique values
0 missing
SpMin5_Bh.e.numeric13 unique values
0 missing
SpMin5_Bh.i.numeric14 unique values
0 missing
SpMin5_Bh.p.numeric13 unique values
0 missing
SpMin5_Bh.v.numeric13 unique values
0 missing
SpMin7_Bh.v.numeric11 unique values
0 missing
Eig01_AEA.ri.numeric12 unique values
0 missing
Eig01_EA.ed.numeric14 unique values
0 missing
Eig01_EA.ri.numeric13 unique values
0 missing
Eig15_AEA.dm.numeric14 unique values
0 missing
GATS8mnumeric14 unique values
0 missing
IDEnumeric14 unique values
0 missing
MATS8enumeric13 unique values
0 missing
MATS8snumeric14 unique values
0 missing
PHInumeric13 unique values
0 missing
RDCHInumeric14 unique values
0 missing
SM10_AEA.dm.numeric14 unique values
0 missing
SM11_EA.ed.numeric14 unique values
0 missing
SM12_EA.ed.numeric14 unique values
0 missing
SM13_EA.ed.numeric14 unique values
0 missing
SM14_EA.ed.numeric14 unique values
0 missing
SM15_EA.ed.numeric14 unique values
0 missing
SpDiam_EA.ed.numeric14 unique values
0 missing
SpDiam_EA.ri.numeric13 unique values
0 missing
SpMax_AEA.ri.numeric12 unique values
0 missing
SpMax_EA.ed.numeric14 unique values
0 missing
SpMax_EA.ri.numeric13 unique values
0 missing
CATS2D_09_DLnumeric6 unique values
0 missing
HVcpxnumeric13 unique values
0 missing
ICRnumeric13 unique values
0 missing
SpMin6_Bh.e.numeric13 unique values
0 missing
SpMax5_Bh.v.numeric14 unique values
0 missing
Eig14_EA.bo.numeric12 unique values
0 missing
GMTIVnumeric14 unique values
0 missing
MDDDnumeric14 unique values
0 missing
Eig13_AEA.dm.numeric12 unique values
0 missing
Eig14_AEA.ri.numeric13 unique values
0 missing
Eig14_EAnumeric13 unique values
0 missing
Eig14_EA.ri.numeric13 unique values
0 missing
SM08_AEA.dm.numeric13 unique values
0 missing
SsOHnumeric12 unique values
0 missing
X3vnumeric14 unique values
0 missing
AACnumeric9 unique values
0 missing
ALOGPnumeric14 unique values
0 missing
ALOGP2numeric14 unique values
0 missing
ATS6inumeric13 unique values
0 missing
CATS2D_09_ALnumeric6 unique values
0 missing
Eig07_AEA.bo.numeric13 unique values
0 missing
Eig07_AEA.dm.numeric13 unique values
0 missing
Eig07_AEA.ri.numeric14 unique values
0 missing
Eig07_EAnumeric14 unique values
0 missing
Eig07_EA.bo.numeric14 unique values
0 missing
Eig07_EA.ed.numeric14 unique values
0 missing
Eig07_EA.ri.numeric14 unique values
0 missing
Eta_alpha_Anumeric7 unique values
0 missing
Eta_C_Anumeric14 unique values
0 missing
Eta_FL_Anumeric13 unique values
0 missing
GATS5enumeric14 unique values
0 missing
IC0numeric9 unique values
0 missing
MATS4snumeric14 unique values
0 missing
MATS7mnumeric14 unique values
0 missing
Menumeric8 unique values
0 missing
MSDnumeric14 unique values
0 missing
N.numeric9 unique values
0 missing
PCRnumeric12 unique values
0 missing
RBNnumeric4 unique values
0 missing
SM02_AEA.ri.numeric14 unique values
0 missing
SM15_AEA.bo.numeric14 unique values
0 missing
SpMax4_Bh.m.numeric14 unique values
0 missing
SpMax6_Bh.m.numeric11 unique values
0 missing
ARRnumeric8 unique values
0 missing
ATS4inumeric14 unique values
0 missing
ATS6snumeric14 unique values
0 missing
ATS7enumeric14 unique values
0 missing
ATS7inumeric14 unique values
0 missing
ATS7snumeric13 unique values
0 missing
ATSC1snumeric13 unique values
0 missing
ATSC4mnumeric14 unique values
0 missing
BIC0numeric8 unique values
0 missing
BIC1numeric11 unique values
0 missing
C.numeric9 unique values
0 missing
CATS2D_08_LLnumeric9 unique values
0 missing
CIC1numeric12 unique values
0 missing
DBInumeric11 unique values
0 missing
Eta_beta_Anumeric9 unique values
0 missing
Eta_betaP_Anumeric9 unique values
0 missing
Eta_L_Anumeric10 unique values
0 missing
GATS2snumeric14 unique values
0 missing
GATS8enumeric14 unique values
0 missing
JGI3numeric12 unique values
0 missing
JGI5numeric10 unique values
0 missing
LLS_01numeric2 unique values
0 missing
MATS2snumeric13 unique values
0 missing
Minumeric8 unique values
0 missing
nCsp3numeric6 unique values
0 missing
SIC0numeric9 unique values
0 missing
SIC1numeric11 unique values
0 missing
SpMin8_Bh.m.numeric8 unique values
0 missing
TIEnumeric14 unique values
0 missing
Vindexnumeric11 unique values
0 missing
X3Anumeric10 unique values
0 missing
Yindexnumeric13 unique values
0 missing
BLTA96numeric12 unique values
0 missing
BLTD48numeric12 unique values
0 missing
BLTF96numeric12 unique values
0 missing
CATS2D_06_DLnumeric7 unique values
0 missing
IC2numeric14 unique values
0 missing
MLOGPnumeric12 unique values
0 missing
MLOGP2numeric12 unique values
0 missing
SIC2numeric12 unique values
0 missing
SpMaxA_EA.dm.numeric10 unique values
0 missing
ATSC5mnumeric14 unique values
0 missing
ATSC8snumeric14 unique values
0 missing
CATS2D_04_LLnumeric8 unique values
0 missing
CATS2D_05_AAnumeric4 unique values
0 missing
CATS2D_06_DAnumeric2 unique values
0 missing
CATS2D_07_APnumeric3 unique values
0 missing
CATS2D_07_DAnumeric3 unique values
0 missing
CATS2D_08_DLnumeric7 unique values
0 missing
Eig01_AEA.ed.numeric13 unique values
0 missing
Eig01_EAnumeric13 unique values
0 missing
Eig02_AEA.ri.numeric12 unique values
0 missing
Eig02_EAnumeric12 unique values
0 missing
Eig02_EA.ri.numeric12 unique values
0 missing
GATS4pnumeric14 unique values
0 missing
GATS4vnumeric14 unique values
0 missing
JGI7numeric10 unique values
0 missing
MATS4vnumeric13 unique values
0 missing
MATS7snumeric14 unique values
0 missing
PW4numeric13 unique values
0 missing
SM02_EA.dm.numeric7 unique values
0 missing
SM03_EA.ed.numeric12 unique values
0 missing
SM04_EA.dm.numeric7 unique values
0 missing
SM05_EA.ed.numeric14 unique values
0 missing
SM05_EA.ri.numeric12 unique values
0 missing
SM06_EA.ed.numeric14 unique values
0 missing
SM06_EA.ri.numeric14 unique values
0 missing
SM07_EAnumeric14 unique values
0 missing
SM07_EA.ed.numeric14 unique values
0 missing
SM07_EA.ri.numeric14 unique values
0 missing
SM08_EAnumeric14 unique values
0 missing
SM08_EA.ed.numeric14 unique values
0 missing
SM08_EA.ri.numeric14 unique values
0 missing
SM09_AEA.bo.numeric13 unique values
0 missing
SM09_EAnumeric14 unique values
0 missing
SM09_EA.ed.numeric14 unique values
0 missing
SM09_EA.ri.numeric14 unique values
0 missing
SM10_AEA.bo.numeric12 unique values
0 missing
SM10_AEA.ed.numeric14 unique values
0 missing
SM10_EAnumeric14 unique values
0 missing
SM10_EA.ed.numeric14 unique values
0 missing
SM10_EA.ri.numeric14 unique values
0 missing
SM11_AEA.ed.numeric14 unique values
0 missing
SM11_EAnumeric14 unique values
0 missing
SM11_EA.ri.numeric14 unique values
0 missing
SM12_AEA.ed.numeric14 unique values
0 missing
SM12_EAnumeric14 unique values
0 missing
SM12_EA.ri.numeric14 unique values
0 missing
SM13_AEA.ed.numeric14 unique values
0 missing
SM13_EAnumeric14 unique values
0 missing
SM13_EA.ri.numeric14 unique values
0 missing
SM14_AEA.ed.numeric14 unique values
0 missing
SM14_EAnumeric14 unique values
0 missing
SM14_EA.ri.numeric14 unique values
0 missing
SM15_AEA.ed.numeric14 unique values
0 missing
SM15_EAnumeric14 unique values
0 missing
SM15_EA.ri.numeric14 unique values
0 missing
SpAD_EA.dm.numeric7 unique values
0 missing
SpDiam_AEA.ri.numeric13 unique values
0 missing
SpDiam_EAnumeric13 unique values
0 missing
SpMAD_EA.dm.numeric12 unique values
0 missing
SpMax_AEA.ed.numeric13 unique values
0 missing
SpMax_EAnumeric13 unique values
0 missing
MATS4enumeric14 unique values
0 missing
PW5numeric11 unique values
0 missing
GATS6mnumeric12 unique values
0 missing
SaaCHnumeric14 unique values
0 missing
SpMax6_Bh.p.numeric13 unique values
0 missing
SpMax6_Bh.v.numeric14 unique values
0 missing
SpMin6_Bh.i.numeric14 unique values
0 missing
AECCnumeric11 unique values
0 missing
AMRnumeric14 unique values
0 missing
AMWnumeric9 unique values
0 missing
ATS1enumeric9 unique values
0 missing
ATS1inumeric9 unique values
0 missing
ATS1mnumeric9 unique values
0 missing
ATS1pnumeric9 unique values
0 missing
ATS1snumeric12 unique values
0 missing
ATS1vnumeric9 unique values
0 missing

62 properties

14
Number of instances (rows) of the dataset.
231
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.
230
Number of numeric attributes.
1
Number of nominal attributes.
99.57
Percentage of numeric attributes.
8.88
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.
0.43
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.
-3.39
Minimum skewness among attributes of the numeric type.
First quartile of entropy among attributes.
1.17
Third quartile of skewness among attributes of the numeric type.
3.54
Maximum skewness among attributes of the numeric type.
0
Minimum standard deviation of attributes of the numeric type.
-0.69
First quartile of kurtosis among attributes of the numeric type.
0.51
Third quartile of standard deviation of attributes of the numeric type.
19630.28
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.
0.69
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
Average entropy of the attributes.
0
Number of binary attributes.
First quartile of mutual information between the nominal attributes and the target attribute.
2.2
Mean kurtosis among attributes of the numeric type.
-0.71
First quartile of skewness among attributes of the numeric type.
94.62
Mean of means among attributes of the numeric type.
0.09
First quartile of standard deviation of attributes of the numeric type.
0.3
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.
0.35
Second quartile (Median) of kurtosis among attributes of the numeric type.
16.5
Number of attributes divided by the number of instances.
Average number of distinct values among the attributes of the nominal type.
3.02
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.
0.15
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.
86.45
Mean standard deviation of attributes of the numeric type.
0.25
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.
0.2
Second quartile (Median) of standard deviation of attributes of the numeric type.
Maximum entropy among attributes.
-2.24
Minimum kurtosis among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
12.97
Maximum kurtosis among attributes of the numeric type.
-4.2
Minimum of means among attributes of the numeric type.
0
Percentage of missing values.
3.86
Third quartile of kurtosis among attributes of the numeric type.
19687.21
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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