Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2847

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2847

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: CHEMBL2847 (TID: 10872), and it has 23 rows and 170 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.

172 features

pXC50 (target)numeric15 unique values
0 missing
molecule_id (row identifier)nominal23 unique values
0 missing
PCRnumeric12 unique values
0 missing
SpMax2_Bh.m.numeric15 unique values
0 missing
Eig04_EAnumeric14 unique values
0 missing
SM12_AEA.bo.numeric14 unique values
0 missing
GATS5mnumeric22 unique values
0 missing
IC2numeric22 unique values
0 missing
AACnumeric18 unique values
0 missing
AECCnumeric17 unique values
0 missing
ALOGPnumeric22 unique values
0 missing
ALOGP2numeric22 unique values
0 missing
AMRnumeric22 unique values
0 missing
AMWnumeric18 unique values
0 missing
ARRnumeric9 unique values
0 missing
ATS1enumeric18 unique values
0 missing
ATS1inumeric17 unique values
0 missing
ATS1mnumeric18 unique values
0 missing
ATS1pnumeric18 unique values
0 missing
ATS1snumeric22 unique values
0 missing
ATS1vnumeric18 unique values
0 missing
ATS2enumeric19 unique values
0 missing
ATS2inumeric20 unique values
0 missing
ATS2mnumeric21 unique values
0 missing
ATS2pnumeric22 unique values
0 missing
ATS2snumeric22 unique values
0 missing
ATS2vnumeric21 unique values
0 missing
ATS3enumeric22 unique values
0 missing
ATS3inumeric22 unique values
0 missing
ATS3mnumeric22 unique values
0 missing
ATS3pnumeric22 unique values
0 missing
ATS3snumeric22 unique values
0 missing
ATS3vnumeric22 unique values
0 missing
ATS4enumeric22 unique values
0 missing
ATS4inumeric21 unique values
0 missing
ATS4mnumeric22 unique values
0 missing
ATS4pnumeric22 unique values
0 missing
ATS4snumeric23 unique values
0 missing
ATS4vnumeric20 unique values
0 missing
ATS5enumeric23 unique values
0 missing
ATS5inumeric22 unique values
0 missing
ATS5mnumeric22 unique values
0 missing
ATS5pnumeric23 unique values
0 missing
ATS5snumeric23 unique values
0 missing
ATS5vnumeric23 unique values
0 missing
ATS6enumeric23 unique values
0 missing
ATS6inumeric23 unique values
0 missing
ATS6mnumeric23 unique values
0 missing
ATS6pnumeric23 unique values
0 missing
ATS6snumeric22 unique values
0 missing
ATS6vnumeric22 unique values
0 missing
ATS7enumeric22 unique values
0 missing
ATS7inumeric23 unique values
0 missing
ATS7mnumeric23 unique values
0 missing
ATS7pnumeric23 unique values
0 missing
ATS7snumeric22 unique values
0 missing
ATS7vnumeric23 unique values
0 missing
ATS8enumeric23 unique values
0 missing
ATS8inumeric21 unique values
0 missing
ATS8mnumeric23 unique values
0 missing
ATS8pnumeric23 unique values
0 missing
ATS8snumeric21 unique values
0 missing
ATS8vnumeric22 unique values
0 missing
ATSC1enumeric18 unique values
0 missing
ATSC1inumeric18 unique values
0 missing
ATSC1mnumeric18 unique values
0 missing
ATSC1pnumeric18 unique values
0 missing
ATSC1snumeric22 unique values
0 missing
ATSC1vnumeric18 unique values
0 missing
ATSC2enumeric22 unique values
0 missing
ATSC2inumeric22 unique values
0 missing
ATSC2mnumeric22 unique values
0 missing
ATSC2pnumeric22 unique values
0 missing
ATSC2snumeric22 unique values
0 missing
ATSC2vnumeric22 unique values
0 missing
ATSC3enumeric22 unique values
0 missing
ATSC3inumeric22 unique values
0 missing
ATSC3mnumeric22 unique values
0 missing
ATSC3pnumeric22 unique values
0 missing
ATSC3snumeric23 unique values
0 missing
ATSC3vnumeric22 unique values
0 missing
ATSC4enumeric23 unique values
0 missing
ATSC4inumeric22 unique values
0 missing
ATSC4mnumeric23 unique values
0 missing
ATSC4pnumeric23 unique values
0 missing
ATSC4snumeric23 unique values
0 missing
ATSC4vnumeric23 unique values
0 missing
ATSC5enumeric23 unique values
0 missing
ATSC5inumeric23 unique values
0 missing
ATSC5mnumeric23 unique values
0 missing
ATSC5pnumeric23 unique values
0 missing
ATSC5snumeric23 unique values
0 missing
ATSC5vnumeric23 unique values
0 missing
ATSC6enumeric23 unique values
0 missing
ATSC6inumeric22 unique values
0 missing
ATSC6mnumeric23 unique values
0 missing
ATSC6pnumeric23 unique values
0 missing
ATSC6snumeric23 unique values
0 missing
ATSC6vnumeric23 unique values
0 missing
ATSC7enumeric22 unique values
0 missing
ATSC7inumeric23 unique values
0 missing
ATSC7mnumeric23 unique values
0 missing
ATSC7pnumeric23 unique values
0 missing
ATSC7snumeric22 unique values
0 missing
ATSC7vnumeric23 unique values
0 missing
ATSC8enumeric23 unique values
0 missing
ATSC8inumeric23 unique values
0 missing
ATSC8mnumeric23 unique values
0 missing
ATSC8pnumeric23 unique values
0 missing
ATSC8snumeric23 unique values
0 missing
ATSC8vnumeric23 unique values
0 missing
BACnumeric16 unique values
0 missing
BBInumeric9 unique values
0 missing
BIC0numeric17 unique values
0 missing
BIC1numeric19 unique values
0 missing
BIC2numeric19 unique values
0 missing
BIC3numeric18 unique values
0 missing
BIC4numeric15 unique values
0 missing
BIC5numeric16 unique values
0 missing
BIDnumeric10 unique values
0 missing
BLInumeric19 unique values
0 missing
BLTA96numeric14 unique values
0 missing
BLTD48numeric14 unique values
0 missing
BLTF96numeric14 unique values
0 missing
C.numeric14 unique values
0 missing
C.001numeric5 unique values
0 missing
C.002numeric5 unique values
0 missing
C.003numeric2 unique values
0 missing
C.004numeric2 unique values
0 missing
C.005numeric2 unique values
0 missing
C.006numeric4 unique values
0 missing
C.008numeric2 unique values
0 missing
C.011numeric2 unique values
0 missing
C.013numeric3 unique values
0 missing
C.014numeric2 unique values
0 missing
C.024numeric6 unique values
0 missing
C.025numeric4 unique values
0 missing
C.026numeric6 unique values
0 missing
C.028numeric2 unique values
0 missing
C.034numeric3 unique values
0 missing
C.039numeric2 unique values
0 missing
C.040numeric2 unique values
0 missing
C.043numeric2 unique values
0 missing
CATS2D_01_AAnumeric2 unique values
0 missing
CATS2D_01_LLnumeric9 unique values
0 missing
CATS2D_01_NLnumeric2 unique values
0 missing
CATS2D_02_ALnumeric8 unique values
0 missing
CATS2D_02_ANnumeric2 unique values
0 missing
CATS2D_02_DAnumeric2 unique values
0 missing
CATS2D_02_DLnumeric2 unique values
0 missing
CATS2D_02_LLnumeric12 unique values
0 missing
CATS2D_02_NLnumeric2 unique values
0 missing
CATS2D_03_AAnumeric3 unique values
0 missing
CATS2D_03_ALnumeric5 unique values
0 missing
CATS2D_03_DLnumeric3 unique values
0 missing
CATS2D_03_LLnumeric11 unique values
0 missing
CATS2D_03_NLnumeric5 unique values
0 missing
CATS2D_04_AAnumeric4 unique values
0 missing
CATS2D_04_ALnumeric7 unique values
0 missing
CATS2D_04_ANnumeric2 unique values
0 missing
CATS2D_04_DAnumeric2 unique values
0 missing
CATS2D_04_DLnumeric5 unique values
0 missing
CATS2D_04_LLnumeric12 unique values
0 missing
CATS2D_04_NLnumeric3 unique values
0 missing
CATS2D_05_AAnumeric3 unique values
0 missing
CATS2D_05_ALnumeric7 unique values
0 missing
CATS2D_05_DAnumeric2 unique values
0 missing
CATS2D_05_DLnumeric2 unique values
0 missing
CATS2D_05_LLnumeric11 unique values
0 missing
CATS2D_05_NLnumeric4 unique values
0 missing
CATS2D_06_AAnumeric2 unique values
0 missing
CATS2D_06_ALnumeric6 unique values
0 missing

62 properties

23
Number of instances (rows) of the dataset.
172
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.
171
Number of numeric attributes.
1
Number of nominal attributes.
0.88
Second quartile (Median) of kurtosis among attributes of the numeric type.
7.48
Number of attributes divided by the number of instances.
Average number of distinct values among the attributes of the nominal type.
4.07
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.
0.78
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.
3.29
Mean standard deviation of attributes of the numeric type.
0.62
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.
0.34
Second quartile (Median) of standard deviation of attributes of the numeric type.
Maximum entropy among attributes.
-1.95
Minimum kurtosis among attributes of the numeric type.
-4.8
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
23
Maximum kurtosis among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
0
Percentage of missing values.
2.68
Third quartile of kurtosis among attributes of the numeric type.
174.4
Maximum of means among attributes of the numeric type.
The minimal number of distinct values among attributes of the nominal type.
99.42
Percentage of numeric attributes.
8.12
Third quartile of means among attributes of the numeric type.
Maximum mutual information between the nominal attributes and the target attribute.
-4.8
Minimum skewness among attributes of the numeric type.
0.58
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.
0.02
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
1.39
Third quartile of skewness among attributes of the numeric type.
4.8
Maximum skewness among attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
-0.08
First quartile of kurtosis among attributes of the numeric type.
1.6
Third quartile of standard deviation of attributes of the numeric type.
65.03
Maximum standard deviation of attributes of the numeric type.
Number of instances belonging to the least frequent class.
1.18
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.
2.98
Mean kurtosis among attributes of the numeric type.
0.04
First quartile of skewness among attributes of the numeric type.
12.19
Mean of means among attributes of the numeric type.
0.15
First quartile of standard deviation of attributes of the numeric type.
-0.25
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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