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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5554

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5554

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: CHEMBL5554 (TID: 101233), and it has 86 rows and 65 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.

67 features

pXC50 (target)numeric19 unique values
0 missing
molecule_id (row identifier)nominal86 unique values
0 missing
C.031numeric3 unique values
0 missing
MATS8inumeric78 unique values
0 missing
SpMin6_Bh.m.numeric75 unique values
0 missing
ATS4enumeric83 unique values
0 missing
SpMax5_Bh.m.numeric81 unique values
0 missing
ATSC7mnumeric85 unique values
0 missing
SpMin7_Bh.m.numeric66 unique values
0 missing
AACnumeric78 unique values
0 missing
AECCnumeric85 unique values
0 missing
ALOGPnumeric85 unique values
0 missing
ALOGP2numeric85 unique values
0 missing
AMRnumeric85 unique values
0 missing
AMWnumeric81 unique values
0 missing
ARRnumeric70 unique values
0 missing
ATS1enumeric81 unique values
0 missing
ATS1inumeric79 unique values
0 missing
ATS1mnumeric80 unique values
0 missing
ATS1pnumeric76 unique values
0 missing
ATS1snumeric80 unique values
0 missing
ATS1vnumeric78 unique values
0 missing
ATS2enumeric80 unique values
0 missing
ATS2inumeric82 unique values
0 missing
ATS2mnumeric82 unique values
0 missing
ATS2pnumeric82 unique values
0 missing
ATS2snumeric84 unique values
0 missing
ATS2vnumeric84 unique values
0 missing
ATS3enumeric84 unique values
0 missing
ATS3inumeric82 unique values
0 missing
ATS3mnumeric82 unique values
0 missing
ATS3pnumeric81 unique values
0 missing
ATS3snumeric77 unique values
0 missing
ATS3vnumeric81 unique values
0 missing
ATS4inumeric85 unique values
0 missing
ATS4mnumeric78 unique values
0 missing
ATS4pnumeric80 unique values
0 missing
ATS4snumeric84 unique values
0 missing
ATS4vnumeric83 unique values
0 missing
ATS5enumeric80 unique values
0 missing
ATS5inumeric84 unique values
0 missing
ATS5mnumeric83 unique values
0 missing
ATS5pnumeric83 unique values
0 missing
ATS5snumeric84 unique values
0 missing
ATS5vnumeric82 unique values
0 missing
ATS6enumeric81 unique values
0 missing
ATS6inumeric83 unique values
0 missing
ATS6mnumeric82 unique values
0 missing
ATS6pnumeric83 unique values
0 missing
ATS6snumeric83 unique values
0 missing
ATS6vnumeric81 unique values
0 missing
ATS7enumeric83 unique values
0 missing
ATS7inumeric84 unique values
0 missing
ATS7mnumeric84 unique values
0 missing
ATS7pnumeric83 unique values
0 missing
ATS7snumeric83 unique values
0 missing
ATS7vnumeric84 unique values
0 missing
ATS8enumeric82 unique values
0 missing
ATS8inumeric83 unique values
0 missing
ATS8mnumeric84 unique values
0 missing
ATS8pnumeric83 unique values
0 missing
ATS8snumeric85 unique values
0 missing
ATS8vnumeric81 unique values
0 missing
ATSC1enumeric75 unique values
0 missing
ATSC1inumeric79 unique values
0 missing
ATSC1mnumeric83 unique values
0 missing
ATSC1pnumeric84 unique values
0 missing

62 properties

86
Number of instances (rows) of the dataset.
67
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.
66
Number of numeric attributes.
1
Number of nominal attributes.
1.15
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.
0.2
Second quartile (Median) of skewness among attributes of the numeric type.
Number of instances belonging to the most frequent class.
-1.19
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
0.32
Second quartile (Median) of standard deviation of attributes of the numeric type.
Maximum entropy among attributes.
-0.04
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
12.59
Maximum kurtosis among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
0
Percentage of missing values.
0.05
Third quartile of kurtosis among attributes of the numeric type.
122.72
Maximum of means among attributes of the numeric type.
The minimal number of distinct values among attributes of the nominal type.
98.51
Percentage of numeric attributes.
5.13
Third quartile of means among attributes of the numeric type.
Maximum mutual information between the nominal attributes and the target attribute.
-0.9
Minimum skewness among attributes of the numeric type.
1.49
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.
0.07
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
0.49
Third quartile of skewness among attributes of the numeric type.
3.48
Maximum skewness among attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
-0.58
First quartile of kurtosis among attributes of the numeric type.
0.38
Third quartile of standard deviation of attributes of the numeric type.
24.21
Maximum standard deviation of attributes of the numeric type.
Average entropy of the attributes.
Number of instances belonging to the least frequent class.
3.97
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
0.06
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.
6.75
Mean of means among attributes of the numeric type.
0.03
First quartile of skewness among attributes of the numeric type.
Average mutual information between the nominal attributes and the target attribute.
0.22
First quartile of standard deviation of attributes of the numeric type.
0.39
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.
-0.33
Second quartile (Median) of kurtosis among attributes of the numeric type.
0.78
Number of attributes divided by the number of instances.
0.33
Mean skewness among attributes of the numeric type.
4.19
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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