Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1772929

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1772929

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: CHEMBL1772929 (TID: 104143), and it has 53 rows and 57 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.

59 features

pXC50 (target)numeric31 unique values
0 missing
molecule_id (row identifier)nominal53 unique values
0 missing
ZM2MulPernumeric49 unique values
0 missing
ZM2Pernumeric49 unique values
0 missing
ZM2Vnumeric35 unique values
0 missing
Eta_betaSnumeric19 unique values
0 missing
AACnumeric35 unique values
0 missing
AECCnumeric23 unique values
0 missing
ALOGPnumeric41 unique values
0 missing
ALOGP2numeric41 unique values
0 missing
AMRnumeric41 unique values
0 missing
AMWnumeric36 unique values
0 missing
ARRnumeric17 unique values
0 missing
ATS1enumeric38 unique values
0 missing
ATS1inumeric36 unique values
0 missing
ATS1mnumeric35 unique values
0 missing
ATS1pnumeric36 unique values
0 missing
ATS1snumeric43 unique values
0 missing
ATS1vnumeric34 unique values
0 missing
ATS2enumeric36 unique values
0 missing
ATS2inumeric37 unique values
0 missing
ATS2mnumeric37 unique values
0 missing
ATS2pnumeric40 unique values
0 missing
ATS2snumeric46 unique values
0 missing
ATS2vnumeric39 unique values
0 missing
ATS3enumeric41 unique values
0 missing
ATS3inumeric40 unique values
0 missing
ATS3mnumeric44 unique values
0 missing
ATS3pnumeric46 unique values
0 missing
ATS3snumeric47 unique values
0 missing
ATS3vnumeric44 unique values
0 missing
ATS4enumeric47 unique values
0 missing
ATS4inumeric45 unique values
0 missing
ATS4mnumeric48 unique values
0 missing
ATS4pnumeric52 unique values
0 missing
ATS4snumeric50 unique values
0 missing
ATS4vnumeric51 unique values
0 missing
ATS5enumeric49 unique values
0 missing
ATS5inumeric48 unique values
0 missing
ATS5mnumeric48 unique values
0 missing
ATS5pnumeric52 unique values
0 missing
ATS5snumeric52 unique values
0 missing
ATS5vnumeric51 unique values
0 missing
ATS6enumeric47 unique values
0 missing
ATS6inumeric51 unique values
0 missing
ATS6mnumeric48 unique values
0 missing
ATS6pnumeric51 unique values
0 missing
ATS6snumeric51 unique values
0 missing
ATS6vnumeric49 unique values
0 missing
ATS7enumeric50 unique values
0 missing
ATS7inumeric47 unique values
0 missing
ATS7mnumeric45 unique values
0 missing
ATS7pnumeric49 unique values
0 missing
ATS7snumeric51 unique values
0 missing
ATS7vnumeric51 unique values
0 missing
ATS8enumeric51 unique values
0 missing
ATS8inumeric49 unique values
0 missing
ATS8mnumeric47 unique values
0 missing
ATS8pnumeric49 unique values
0 missing
Show all 59 features

62 properties

NumberOfInstances
53
Number of instances (rows) of the dataset.
NumberOfFeatures
59
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
58
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
1.11
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
1.73
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
-0.43
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.41
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
3.25
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
-0.49
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-0.72
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.13
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
6.62
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.42
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
637.47
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
2.61
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
98.31
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
5.51
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.93
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.69
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
1.25
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.08
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
-0.1
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
73.72
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
0.74
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.18
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
3.62
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
1.82
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
31.29
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.85
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.57
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.11
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-CHEMBL1772929
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1772929
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1772929
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1772929
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1772929
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1772929
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1772929
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1772929
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1772929
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1772929
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1772929
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1772929
0 runs - estimation_procedure: 50 times Clustering
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