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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3052

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3052

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: CHEMBL3052 (TID: 11987), and it has 10 rows and 56 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.

58 features

pXC50 (target)numeric7 unique values
0 missing
molecule_id (row identifier)nominal10 unique values
0 missing
ATSC2enumeric10 unique values
0 missing
ATSC7enumeric10 unique values
0 missing
BACnumeric9 unique values
0 missing
CATS2D_02_LLnumeric7 unique values
0 missing
GATS4enumeric9 unique values
0 missing
GATS4mnumeric10 unique values
0 missing
GATS4pnumeric10 unique values
0 missing
GATS6pnumeric10 unique values
0 missing
GATS6vnumeric10 unique values
0 missing
H.047numeric9 unique values
0 missing
IC2numeric10 unique values
0 missing
JGI1numeric10 unique values
0 missing
JGI2numeric9 unique values
0 missing
MATS4enumeric10 unique values
0 missing
MATS4mnumeric10 unique values
0 missing
MATS4snumeric10 unique values
0 missing
MATS5mnumeric10 unique values
0 missing
MATS6pnumeric10 unique values
0 missing
MATS7vnumeric10 unique values
0 missing
PW5numeric6 unique values
0 missing
AACnumeric10 unique values
0 missing
AECCnumeric10 unique values
0 missing
ALOGPnumeric10 unique values
0 missing
ALOGP2numeric10 unique values
0 missing
AMRnumeric10 unique values
0 missing
AMWnumeric10 unique values
0 missing
ARRnumeric7 unique values
0 missing
ATS1enumeric10 unique values
0 missing
ATS1inumeric10 unique values
0 missing
ATS1mnumeric10 unique values
0 missing
ATS1pnumeric10 unique values
0 missing
ATS1snumeric10 unique values
0 missing
ATS1vnumeric10 unique values
0 missing
ATS2enumeric10 unique values
0 missing
ATS2inumeric10 unique values
0 missing
ATS2mnumeric10 unique values
0 missing
ATS2pnumeric10 unique values
0 missing
ATS2snumeric10 unique values
0 missing
ATS2vnumeric10 unique values
0 missing
ATS3enumeric10 unique values
0 missing
ATS3inumeric10 unique values
0 missing
ATS3mnumeric10 unique values
0 missing
ATS3pnumeric9 unique values
0 missing
ATS3snumeric10 unique values
0 missing
ATS3vnumeric10 unique values
0 missing
ATS4enumeric10 unique values
0 missing
ATS4inumeric10 unique values
0 missing
ATS4mnumeric10 unique values
0 missing
ATS4pnumeric10 unique values
0 missing
ATS4snumeric10 unique values
0 missing
ATS4vnumeric10 unique values
0 missing
ATS5enumeric10 unique values
0 missing
ATS5inumeric10 unique values
0 missing
ATS5mnumeric10 unique values
0 missing
ATS5pnumeric10 unique values
0 missing
ATS5snumeric10 unique values
0 missing
Show all 58 features

62 properties

NumberOfInstances
10
Number of instances (rows) of the dataset.
NumberOfFeatures
58
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
57
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
Quartile2KurtosisOfNumericAtts
-0.92
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
5.8
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2MeansOfNumericAtts
3.89
Second quartile (Median) of means 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
0.03
Mean skewness among attributes of the numeric type.
Quartile2MutualInformation
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
1.07
Mean standard deviation of attributes of the numeric type.
Quartile2SkewnessOfNumericAtts
-0.12
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinAttributeEntropy
Minimal entropy among attributes.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.19
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-2.05
Minimum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.1
Minimum of means among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
8.1
Maximum kurtosis 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
0.3
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
107.4
Maximum of means among attributes of the numeric type.
MinNominalAttDistinctValues
The minimal number of distinct values among attributes of the nominal type.
PercentageOfNumericFeatures
98.28
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
4.96
Third quartile of means among attributes of the numeric type.
MaxMutualInformation
Maximum mutual information between the nominal attributes and the target attribute.
MinSkewnessOfNumericAtts
-1.99
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.72
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinStdDevOfNumericAtts
0
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.17
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
2.75
Maximum skewness among attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-1.36
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.27
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
18.42
Maximum standard deviation of attributes of the numeric type.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
0.93
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.
MeanAttributeEntropy
Average entropy of the attributes.
NumberOfBinaryFeatures
0
Number of binary attributes.
Quartile1MutualInformation
First quartile of mutual information between the nominal attributes and the target attribute.
MeanKurtosisOfNumericAtts
-0.2
Mean kurtosis among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.36
First quartile of skewness among attributes of the numeric type.
MeanMeansOfNumericAtts
5.75
Mean of means among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.11
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.28
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among 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.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3052
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3052
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3052
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3052
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3052
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3052
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3052
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3052
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3052
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3052
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3052
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3052
0 runs - estimation_procedure: 50 times Clustering
Define a new task