Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1163124

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1163124

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: CHEMBL1163124 (TID: 103453), and it has 73 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)numeric18 unique values
0 missing
molecule_id (row identifier)nominal73 unique values
0 missing
ATSC7mnumeric73 unique values
0 missing
ATS1inumeric69 unique values
0 missing
ATS2inumeric71 unique values
0 missing
SpMax6_Bh.e.numeric66 unique values
0 missing
SpMax6_Bh.i.numeric65 unique values
0 missing
ATSC5mnumeric73 unique values
0 missing
SpMin5_Bh.m.numeric65 unique values
0 missing
ATSC6vnumeric73 unique values
0 missing
SpMaxA_AEA.dm.numeric48 unique values
0 missing
SpMax7_Bh.e.numeric65 unique values
0 missing
SpMax7_Bh.i.numeric65 unique values
0 missing
ATSC2vnumeric73 unique values
0 missing
AACnumeric68 unique values
0 missing
AECCnumeric73 unique values
0 missing
ALOGPnumeric73 unique values
0 missing
ALOGP2numeric73 unique values
0 missing
AMRnumeric73 unique values
0 missing
AMWnumeric69 unique values
0 missing
ARRnumeric60 unique values
0 missing
ATS1enumeric70 unique values
0 missing
ATS1mnumeric70 unique values
0 missing
ATS1pnumeric68 unique values
0 missing
ATS1snumeric68 unique values
0 missing
ATS1vnumeric67 unique values
0 missing
ATS2enumeric69 unique values
0 missing
ATS2mnumeric71 unique values
0 missing
ATS2pnumeric70 unique values
0 missing
ATS2snumeric73 unique values
0 missing
ATS2vnumeric72 unique values
0 missing
ATS3enumeric73 unique values
0 missing
ATS3inumeric70 unique values
0 missing
ATS3mnumeric70 unique values
0 missing
ATS3pnumeric70 unique values
0 missing
ATS3snumeric67 unique values
0 missing
ATS3vnumeric70 unique values
0 missing
ATS4enumeric71 unique values
0 missing
ATS4inumeric73 unique values
0 missing
ATS4mnumeric70 unique values
0 missing
ATS4pnumeric69 unique values
0 missing
ATS4snumeric72 unique values
0 missing
ATS4vnumeric72 unique values
0 missing
ATS5enumeric71 unique values
0 missing
ATS5inumeric72 unique values
0 missing
ATS5mnumeric71 unique values
0 missing
ATS5pnumeric72 unique values
0 missing
ATS5snumeric72 unique values
0 missing
ATS5vnumeric72 unique values
0 missing
ATS6enumeric69 unique values
0 missing
ATS6inumeric71 unique values
0 missing
ATS6mnumeric70 unique values
0 missing
ATS6pnumeric72 unique values
0 missing
ATS6snumeric72 unique values
0 missing
ATS6vnumeric71 unique values
0 missing
ATS7enumeric72 unique values
0 missing
ATS7inumeric72 unique values
0 missing
ATS7mnumeric72 unique values
0 missing
ATS7pnumeric72 unique values
0 missing
ATS7snumeric71 unique values
0 missing
ATS7vnumeric72 unique values
0 missing
ATS8enumeric70 unique values
0 missing
ATS8inumeric72 unique values
0 missing
ATS8mnumeric72 unique values
0 missing
ATS8pnumeric72 unique values
0 missing
ATS8snumeric73 unique values
0 missing
ATS8vnumeric71 unique values
0 missing
Show all 67 features

62 properties

NumberOfInstances
73
Number of instances (rows) of the dataset.
NumberOfFeatures
67
Number of attributes (columns) of the dataset.
NumberOfClasses
0
Number of distinct values of the target attribute (if it is nominal).
NumberOfMissingValues
0
Number of missing values in the dataset.
NumberOfInstancesWithMissingValues
0
Number of instances with at least one value missing.
NumberOfNumericFeatures
66
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
ClassEntropy
Entropy of the target attribute values.
MeanNoiseToSignalRatio
An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
Dimensionality
0.92
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
-0.26
Second quartile (Median) of kurtosis among attributes of the numeric type.
EquivalentNumberOfAtts
Number of attributes needed to optimally describe the class (under the assumption of independence among attributes). Equals ClassEntropy divided by MeanMutualInformation.
MeanSkewnessOfNumericAtts
0.2
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.22
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
1.38
Mean standard deviation of attributes of the numeric type.
Quartile2MutualInformation
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinAttributeEntropy
Minimal entropy among attributes.
Quartile2SkewnessOfNumericAtts
0.1
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.14
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.31
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
4.15
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.11
Minimum of means among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxMeansOfNumericAtts
123.72
Maximum of means among attributes of the numeric type.
MinMutualInformation
Minimal mutual information between the nominal attributes and the target attribute.
PercentageOfMissingValues
0
Percentage of missing values.
Quartile3KurtosisOfNumericAtts
0.16
Third quartile of kurtosis among attributes of the numeric type.
MaxMutualInformation
Maximum mutual information between the nominal attributes and the target attribute.
MinNominalAttDistinctValues
The minimal number of distinct values among attributes of the nominal type.
PercentageOfNumericFeatures
98.51
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
5.29
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.12
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.49
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
1.77
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.02
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.43
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
22.86
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.64
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.38
Third quartile of standard deviation of attributes of the numeric type.
MeanAttributeEntropy
Average entropy of the attributes.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
4.02
First quartile of means among attributes of the numeric type.
StdvNominalAttDistinctValues
Standard deviation of the number of distinct values among attributes of the nominal type.
MeanKurtosisOfNumericAtts
-0.11
Mean kurtosis among attributes of the numeric type.
NumberOfBinaryFeatures
0
Number of binary attributes.
Quartile1MutualInformation
First quartile of mutual information between the nominal attributes and the target attribute.
MeanMeansOfNumericAtts
7.57
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.07
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.34
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.22
First quartile of standard deviation of attributes of the numeric type.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1163124
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1163124
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1163124
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1163124
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1163124
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1163124
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1163124
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1163124
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1163124
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1163124
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1163124
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1163124
0 runs - estimation_procedure: 50 times Clustering
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