Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5297

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5297

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 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: CHEMBL5297 (TID: 101143), and it has 18 rows and 167 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.

169 features

pXC50 (target)numeric18 unique values
0 missing
molecule_id (row identifier)nominal18 unique values
0 missing
Eig03_AEA.bo.numeric13 unique values
0 missing
Eig04_AEA.bo.numeric6 unique values
0 missing
Eig05_AEA.bo.numeric7 unique values
0 missing
GATS2inumeric14 unique values
0 missing
GATS2pnumeric13 unique values
0 missing
SM07_AEA.bo.numeric18 unique values
0 missing
SM08_AEA.bo.numeric18 unique values
0 missing
SssssCnumeric16 unique values
0 missing
SpMAD_EA.ri.numeric14 unique values
0 missing
GATS4pnumeric16 unique values
0 missing
MATS5pnumeric15 unique values
0 missing
SM08_EA.bo.numeric18 unique values
0 missing
SM09_EA.bo.numeric17 unique values
0 missing
SM10_EA.bo.numeric17 unique values
0 missing
SM11_EA.bo.numeric17 unique values
0 missing
SM12_EA.bo.numeric17 unique values
0 missing
SM13_EA.bo.numeric17 unique values
0 missing
SM14_EA.bo.numeric16 unique values
0 missing
SM15_EA.bo.numeric16 unique values
0 missing
Eig06_EA.bo.numeric14 unique values
0 missing
H.046numeric11 unique values
0 missing
MATS3inumeric17 unique values
0 missing
P_VSA_s_4numeric6 unique values
0 missing
Eig03_AEA.ri.numeric13 unique values
0 missing
Eig03_EAnumeric12 unique values
0 missing
Eig03_EA.ed.numeric11 unique values
0 missing
Eig03_EA.ri.numeric12 unique values
0 missing
Eig04_AEA.ed.numeric11 unique values
0 missing
Eig05_EA.bo.numeric7 unique values
0 missing
MAXDNnumeric12 unique values
0 missing
SM03_EA.bo.numeric7 unique values
0 missing
SM03_EA.ed.numeric14 unique values
0 missing
SM04_EA.ed.numeric17 unique values
0 missing
SM05_AEA.ed.numeric17 unique values
0 missing
SM05_EAnumeric13 unique values
0 missing
SM05_EA.ed.numeric14 unique values
0 missing
SM05_EA.ri.numeric14 unique values
0 missing
SM06_AEA.ed.numeric16 unique values
0 missing
SM06_EAnumeric17 unique values
0 missing
SM06_EA.ed.numeric15 unique values
0 missing
SM06_EA.ri.numeric16 unique values
0 missing
SM07_AEA.ed.numeric16 unique values
0 missing
SM07_EAnumeric15 unique values
0 missing
SM07_EA.ed.numeric15 unique values
0 missing
SM07_EA.ri.numeric16 unique values
0 missing
SM08_AEA.ed.numeric16 unique values
0 missing
SM08_EAnumeric16 unique values
0 missing
SM08_EA.ed.numeric14 unique values
0 missing
SM08_EA.ri.numeric17 unique values
0 missing
SM09_AEA.ed.numeric16 unique values
0 missing
SM09_EAnumeric15 unique values
0 missing
SM09_EA.ed.numeric12 unique values
0 missing
SM09_EA.ri.numeric16 unique values
0 missing
SM10_AEA.ed.numeric16 unique values
0 missing
SM10_EAnumeric17 unique values
0 missing
SM10_EA.ed.numeric12 unique values
0 missing
SM10_EA.ri.numeric16 unique values
0 missing
SM11_AEA.bo.numeric12 unique values
0 missing
SM11_AEA.ed.numeric16 unique values
0 missing
SM11_EAnumeric15 unique values
0 missing
SM11_EA.ed.numeric11 unique values
0 missing
SM11_EA.ri.numeric16 unique values
0 missing
SM12_AEA.dm.numeric11 unique values
0 missing
SM12_AEA.ed.numeric16 unique values
0 missing
SM12_EAnumeric16 unique values
0 missing
SM12_EA.ed.numeric10 unique values
0 missing
SM12_EA.ri.numeric16 unique values
0 missing
SM13_AEA.ed.numeric15 unique values
0 missing
SM13_EAnumeric15 unique values
0 missing
SM13_EA.ed.numeric10 unique values
0 missing
SM13_EA.ri.numeric15 unique values
0 missing
SM14_AEA.ed.numeric15 unique values
0 missing
SM14_EAnumeric15 unique values
0 missing
SM14_EA.ed.numeric9 unique values
0 missing
SM14_EA.ri.numeric16 unique values
0 missing
SM15_AEA.ed.numeric14 unique values
0 missing
SM15_AEA.ri.numeric7 unique values
0 missing
SM15_EAnumeric15 unique values
0 missing
SM15_EA.ed.numeric9 unique values
0 missing
SM15_EA.ri.numeric16 unique values
0 missing
BLInumeric15 unique values
0 missing
Eta_L_Anumeric15 unique values
0 missing
IC5numeric17 unique values
0 missing
X1Avnumeric12 unique values
0 missing
Eig10_EA.bo.numeric8 unique values
0 missing
P_VSA_m_2numeric15 unique values
0 missing
SM04_EA.bo.numeric18 unique values
0 missing
SM06_AEA.bo.numeric17 unique values
0 missing
SM06_EA.bo.numeric18 unique values
0 missing
ATSC5pnumeric18 unique values
0 missing
Eig07_AEA.bo.numeric11 unique values
0 missing
Eig08_AEA.bo.numeric15 unique values
0 missing
SM05_EA.bo.numeric15 unique values
0 missing
SM07_EA.bo.numeric17 unique values
0 missing
VARnumeric14 unique values
0 missing
X3numeric16 unique values
0 missing
X3solnumeric16 unique values
0 missing
Eig07_EA.bo.numeric17 unique values
0 missing
Eig09_AEA.bo.numeric17 unique values
0 missing
SM03_AEA.bo.numeric15 unique values
0 missing
SM04_AEA.bo.numeric18 unique values
0 missing
SM05_AEA.bo.numeric18 unique values
0 missing
BIC5numeric13 unique values
0 missing
CIC4numeric17 unique values
0 missing
GATS8inumeric16 unique values
0 missing
IC3numeric18 unique values
0 missing
IC4numeric17 unique values
0 missing
SIC4numeric15 unique values
0 missing
P_VSA_e_2numeric15 unique values
0 missing
P_VSA_i_2numeric15 unique values
0 missing
P_VSA_p_3numeric15 unique values
0 missing
P_VSA_v_3numeric15 unique values
0 missing
AACnumeric9 unique values
0 missing
AECCnumeric16 unique values
0 missing
ALOGPnumeric17 unique values
0 missing
ALOGP2numeric17 unique values
0 missing
AMRnumeric17 unique values
0 missing
AMWnumeric11 unique values
0 missing
ARRnumeric10 unique values
0 missing
ATS1enumeric11 unique values
0 missing
ATS1inumeric11 unique values
0 missing
ATS1mnumeric11 unique values
0 missing
ATS1pnumeric11 unique values
0 missing
ATS1snumeric14 unique values
0 missing
ATS1vnumeric11 unique values
0 missing
ATS2enumeric11 unique values
0 missing
ATS2inumeric12 unique values
0 missing
ATS2mnumeric14 unique values
0 missing
ATS2pnumeric15 unique values
0 missing
ATS2snumeric15 unique values
0 missing
ATS2vnumeric15 unique values
0 missing
ATS3enumeric14 unique values
0 missing
ATS3inumeric16 unique values
0 missing
ATS3mnumeric18 unique values
0 missing
ATS3pnumeric18 unique values
0 missing
ATS3snumeric17 unique values
0 missing
ATS3vnumeric16 unique values
0 missing
ATS4enumeric18 unique values
0 missing
ATS4inumeric17 unique values
0 missing
ATS4mnumeric17 unique values
0 missing
ATS4pnumeric18 unique values
0 missing
ATS4snumeric18 unique values
0 missing
ATS4vnumeric17 unique values
0 missing
ATS5enumeric18 unique values
0 missing
ATS5inumeric18 unique values
0 missing
ATS5mnumeric17 unique values
0 missing
ATS5pnumeric18 unique values
0 missing
ATS5snumeric17 unique values
0 missing
ATS5vnumeric17 unique values
0 missing
ATS6enumeric17 unique values
0 missing
ATS6inumeric18 unique values
0 missing
ATS6mnumeric18 unique values
0 missing
ATS6pnumeric18 unique values
0 missing
ATS6snumeric18 unique values
0 missing
ATS6vnumeric17 unique values
0 missing
ATS7enumeric18 unique values
0 missing
ATS7inumeric18 unique values
0 missing
ATS7mnumeric17 unique values
0 missing
ATS7pnumeric18 unique values
0 missing
ATS7snumeric17 unique values
0 missing
ATS7vnumeric18 unique values
0 missing
ATS8enumeric17 unique values
0 missing
ATS8inumeric18 unique values
0 missing
ATS8mnumeric18 unique values
0 missing
ATS8pnumeric17 unique values
0 missing
ATS8snumeric16 unique values
0 missing
ATS8vnumeric18 unique values
0 missing

62 properties

18
Number of instances (rows) of the dataset.
169
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.
168
Number of numeric attributes.
1
Number of nominal attributes.
Maximum entropy among attributes.
-1.75
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
0.09
Second quartile (Median) of standard deviation of attributes of the numeric type.
17.89
Maximum kurtosis among attributes of the numeric type.
-1.45
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
319.94
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.
9.71
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.
99.41
Percentage of numeric attributes.
15.87
Third quartile of means among attributes of the numeric type.
The maximum number of distinct values among attributes of the nominal type.
-4.22
Minimum skewness among attributes of the numeric type.
0.59
Percentage of nominal attributes.
Third quartile of mutual information between the nominal attributes and the target attribute.
4.05
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.
1.9
Third quartile of skewness among attributes of the numeric type.
60.29
Maximum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
2.3
First quartile of kurtosis among attributes of the numeric type.
0.18
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.
4.76
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
6.48
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.
20.83
Mean of means among attributes of the numeric type.
-1.01
First quartile of skewness among attributes of the numeric type.
Average mutual information between the nominal attributes and the target attribute.
0.07
First quartile of standard deviation of attributes of the numeric type.
0.89
Average class difference between consecutive instances.
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.
9.39
Number of attributes divided by the number of instances.
Average number of distinct values among the attributes of the nominal type.
5.99
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.
0.28
Mean skewness among attributes of the numeric type.
6.96
Second quartile (Median) of means among attributes of the numeric type.
Percentage of instances belonging to the most frequent class.
1.35
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.
0.83
Second quartile (Median) of skewness among 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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