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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3965

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3965

deactivated ARFF Publicly available Visibility: public Uploaded 16-07-2016 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: CHEMBL3965 (TID: 12387), and it has 60 rows and 60 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.

62 features

pXC50 (target)numeric50 unique values
0 missing
molecule_id (row identifier)nominal60 unique values
0 missing
SssOnumeric12 unique values
0 missing
JGI3numeric25 unique values
0 missing
AACnumeric41 unique values
0 missing
AECCnumeric35 unique values
0 missing
ALOGPnumeric45 unique values
0 missing
ALOGP2numeric45 unique values
0 missing
AMRnumeric45 unique values
0 missing
AMWnumeric42 unique values
0 missing
ARRnumeric16 unique values
0 missing
ATS1enumeric43 unique values
0 missing
ATS1inumeric45 unique values
0 missing
ATS1mnumeric42 unique values
0 missing
ATS1pnumeric45 unique values
0 missing
ATS1snumeric44 unique values
0 missing
ATS1vnumeric43 unique values
0 missing
ATS2enumeric45 unique values
0 missing
ATS2inumeric44 unique values
0 missing
ATS2mnumeric44 unique values
0 missing
ATS2pnumeric44 unique values
0 missing
ATS2snumeric45 unique values
0 missing
ATS2vnumeric45 unique values
0 missing
ATS3enumeric44 unique values
0 missing
ATS3inumeric45 unique values
0 missing
ATS3mnumeric44 unique values
0 missing
ATS3pnumeric44 unique values
0 missing
ATS3snumeric44 unique values
0 missing
ATS3vnumeric45 unique values
0 missing
ATS4enumeric44 unique values
0 missing
ATS4inumeric45 unique values
0 missing
ATS4mnumeric45 unique values
0 missing
ATS4pnumeric44 unique values
0 missing
ATS4snumeric45 unique values
0 missing
ATS4vnumeric44 unique values
0 missing
ATS5enumeric45 unique values
0 missing
ATS5inumeric45 unique values
0 missing
ATS5mnumeric45 unique values
0 missing
ATS5pnumeric45 unique values
0 missing
ATS5snumeric45 unique values
0 missing
ATS5vnumeric45 unique values
0 missing
ATS6enumeric45 unique values
0 missing
ATS6inumeric45 unique values
0 missing
ATS6mnumeric45 unique values
0 missing
ATS6pnumeric44 unique values
0 missing
ATS6snumeric43 unique values
0 missing
ATS6vnumeric45 unique values
0 missing
ATS7enumeric43 unique values
0 missing
ATS7inumeric43 unique values
0 missing
ATS7mnumeric42 unique values
0 missing
ATS7pnumeric42 unique values
0 missing
ATS7snumeric43 unique values
0 missing
ATS7vnumeric43 unique values
0 missing
ATS8enumeric40 unique values
0 missing
ATS8inumeric39 unique values
0 missing
ATS8mnumeric40 unique values
0 missing
ATS8pnumeric40 unique values
0 missing
ATS8snumeric40 unique values
0 missing
ATS8vnumeric40 unique values
0 missing
ATSC1enumeric42 unique values
0 missing
ATSC1inumeric44 unique values
0 missing
ATSC1mnumeric45 unique values
0 missing
Show all 62 features

62 properties

NumberOfInstances
60
Number of instances (rows) of the dataset.
NumberOfFeatures
62
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
61
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
1.03
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
0.15
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
-0.62
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.7
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
1.26
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
-0.54
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.43
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.55
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
6.97
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.05
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
78.63
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
2.12
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
98.39
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
4.81
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.3
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.61
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
2.48
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.01
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
-0.22
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
27.21
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.35
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.21
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
3.21
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
0.98
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
5.14
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-1.29
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
-0.07
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.37
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-CHEMBL3965
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3965
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3965
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3965
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3965
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3965
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3965
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3965
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3965
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3965
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3965
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3965
0 runs - estimation_procedure: 50 times Clustering
Define a new task