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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1938210

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1938210

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: CHEMBL1938210 (TID: 104421), and it has 11 rows and 51 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.

53 features

pXC50 (target)numeric10 unique values
0 missing
molecule_id (row identifier)nominal11 unique values
0 missing
ATS2snumeric11 unique values
0 missing
ATS3mnumeric11 unique values
0 missing
ATSC5enumeric11 unique values
0 missing
BLTA96numeric9 unique values
0 missing
BLTD48numeric10 unique values
0 missing
BLTF96numeric8 unique values
0 missing
Eig07_EA.ri.numeric9 unique values
0 missing
Eta_sh_pnumeric10 unique values
0 missing
GATS6enumeric11 unique values
0 missing
MLOGPnumeric10 unique values
0 missing
SpMAD_AEA.ri.numeric10 unique values
0 missing
SpMaxA_AEA.bo.numeric8 unique values
0 missing
SpMaxA_AEA.ri.numeric9 unique values
0 missing
SpMaxA_EA.bo.numeric8 unique values
0 missing
SpMaxA_EA.ri.numeric9 unique values
0 missing
Eta_L_Anumeric10 unique values
0 missing
GATS6mnumeric11 unique values
0 missing
GATS6snumeric11 unique values
0 missing
SpAD_EA.dm.numeric10 unique values
0 missing
ATS1snumeric11 unique values
0 missing
MATS6vnumeric10 unique values
0 missing
SpAD_AEA.dm.numeric11 unique values
0 missing
AACnumeric11 unique values
0 missing
ATSC3mnumeric11 unique values
0 missing
ATSC7inumeric11 unique values
0 missing
IC0numeric11 unique values
0 missing
S2Knumeric9 unique values
0 missing
SpMax2_Bh.i.numeric11 unique values
0 missing
SpMin2_Bh.p.numeric11 unique values
0 missing
SpMin2_Bh.v.numeric11 unique values
0 missing
ZM2Kupnumeric11 unique values
0 missing
ZM2MulPernumeric11 unique values
0 missing
ATS1enumeric11 unique values
0 missing
ATS1inumeric11 unique values
0 missing
ATS1mnumeric11 unique values
0 missing
ATS2enumeric11 unique values
0 missing
ATS2inumeric11 unique values
0 missing
ATS2mnumeric10 unique values
0 missing
ATS4enumeric11 unique values
0 missing
ATS4inumeric11 unique values
0 missing
ATS5enumeric11 unique values
0 missing
ATS5inumeric11 unique values
0 missing
ATS5mnumeric11 unique values
0 missing
ATS5pnumeric11 unique values
0 missing
ATS5snumeric11 unique values
0 missing
ATS5vnumeric11 unique values
0 missing
ATS6enumeric11 unique values
0 missing
ATS6inumeric11 unique values
0 missing
ATS6pnumeric11 unique values
0 missing
ATS6vnumeric11 unique values
0 missing
ATS7enumeric11 unique values
0 missing

62 properties

11
Number of instances (rows) of the dataset.
53
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.
52
Number of numeric attributes.
1
Number of nominal attributes.
1.03
Mean standard deviation of 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.
Minimal entropy among attributes.
0.17
Second quartile (Median) of skewness among attributes of the numeric type.
Number of instances belonging to the most frequent class.
-1.88
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
0.24
Second quartile (Median) of standard deviation of attributes of the numeric type.
Maximum entropy among attributes.
-1.06
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
5.8
Maximum kurtosis among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
0
Percentage of missing values.
0.89
Third quartile of kurtosis among attributes of the numeric type.
149.69
Maximum of means among attributes of the numeric type.
The minimal number of distinct values among attributes of the nominal type.
98.11
Percentage of numeric attributes.
3.77
Third quartile of means among attributes of the numeric type.
Maximum mutual information between the nominal attributes and the target attribute.
-2.2
Minimum skewness among attributes of the numeric type.
1.89
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.
0.52
Third quartile of skewness among attributes of the numeric type.
2.21
Maximum skewness among attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
-0.75
First quartile of kurtosis among attributes of the numeric type.
0.59
Third quartile of standard deviation of attributes of the numeric type.
16.41
Maximum standard deviation of attributes of the numeric type.
Average entropy of the attributes.
Number of instances belonging to the least frequent class.
0.43
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
0.32
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.
8.25
Mean of means among attributes of the numeric type.
-0.3
First quartile of skewness among attributes of the numeric type.
Average mutual information between the nominal attributes and the target attribute.
0.1
First quartile of standard deviation of attributes of the numeric type.
-0.26
Average class difference between consecutive instances.
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.
Entropy of the target attribute values.
Average number of distinct values among the attributes of the nominal type.
-0.38
Second quartile (Median) of kurtosis among attributes of the numeric type.
4.82
Number of attributes divided by the number of instances.
0.22
Mean skewness among attributes of the numeric type.
2.41
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.

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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