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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4386

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4386

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 by unknown
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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: CHEMBL4386 (TID: 100312), and it has 59 rows and 59 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.

61 features

pXC50 (target)numeric52 unique values
0 missing
ATS3pnumeric51 unique values
0 missing
ATS3mnumeric53 unique values
0 missing
ATS3snumeric53 unique values
0 missing
ATS3vnumeric51 unique values
0 missing
ATS4enumeric53 unique values
0 missing
ATS4inumeric51 unique values
0 missing
ATS4mnumeric54 unique values
0 missing
ATS4pnumeric57 unique values
0 missing
ATS4snumeric56 unique values
0 missing
ATS4vnumeric58 unique values
0 missing
ATS5enumeric57 unique values
0 missing
ATS5inumeric56 unique values
0 missing
ATS5mnumeric55 unique values
0 missing
ATS5pnumeric55 unique values
0 missing
ATS5snumeric56 unique values
0 missing
ATS5vnumeric57 unique values
0 missing
ATS6enumeric56 unique values
0 missing
ATS6inumeric57 unique values
0 missing
ATS6mnumeric56 unique values
0 missing
ATS6pnumeric57 unique values
0 missing
ATS6snumeric56 unique values
0 missing
ATS6vnumeric52 unique values
0 missing
ATS7enumeric57 unique values
0 missing
ATS7inumeric57 unique values
0 missing
ATS7mnumeric56 unique values
0 missing
ATS7pnumeric57 unique values
0 missing
ATS7snumeric58 unique values
0 missing
ATS7vnumeric57 unique values
0 missing
ATS8enumeric53 unique values
0 missing
ATS8inumeric54 unique values
0 missing
ARRnumeric14 unique values
0 missing
SpMAD_AEA.dm.numeric47 unique values
0 missing
ATSC1vnumeric49 unique values
0 missing
SpMax6_Bh.p.numeric46 unique values
0 missing
SpMax6_Bh.v.numeric51 unique values
0 missing
SpMin6_Bh.i.numeric44 unique values
0 missing
SpMin6_Bh.e.numeric43 unique values
0 missing
TIC5numeric42 unique values
0 missing
H.052numeric5 unique values
0 missing
AACnumeric42 unique values
0 missing
AECCnumeric42 unique values
0 missing
ALOGPnumeric51 unique values
0 missing
ALOGP2numeric51 unique values
0 missing
AMRnumeric51 unique values
0 missing
AMWnumeric48 unique values
0 missing
molecule_id (row identifier)nominal59 unique values
0 missing
ATS1enumeric46 unique values
0 missing
ATS1inumeric47 unique values
0 missing
ATS1mnumeric47 unique values
0 missing
ATS1pnumeric48 unique values
0 missing
ATS1snumeric53 unique values
0 missing
ATS1vnumeric49 unique values
0 missing
ATS2enumeric48 unique values
0 missing
ATS2inumeric49 unique values
0 missing
ATS2mnumeric51 unique values
0 missing
ATS2pnumeric50 unique values
0 missing
ATS2snumeric52 unique values
0 missing
ATS2vnumeric51 unique values
0 missing
ATS3enumeric51 unique values
0 missing
ATS3inumeric53 unique values
0 missing
Show all 61 features

62 properties

NumberOfInstances
59
Number of instances (rows) of the dataset.
NumberOfFeatures
61
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
60
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
Quartile1MutualInformation
First quartile of mutual information between the nominal attributes and the target attribute.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
PercentageOfMissingValues
0
Percentage of missing values.
PercentageOfNumericFeatures
98.36
Percentage of numeric attributes.
PercentageOfSymbolicFeatures
1.64
Percentage of nominal attributes.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile1KurtosisOfNumericAtts
-0.26
First quartile of kurtosis among attributes of the numeric type.
Quartile1MeansOfNumericAtts
3.33
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.
Quartile1SkewnessOfNumericAtts
-1.02
First quartile of skewness among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.18
First quartile of standard deviation of attributes of the numeric type.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
Quartile2KurtosisOfNumericAtts
0.35
Second quartile (Median) of kurtosis among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.77
Second quartile (Median) of means among attributes of the numeric type.
Quartile2MutualInformation
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
Quartile2SkewnessOfNumericAtts
-0.43
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
0.24
Second quartile (Median) of standard deviation of attributes of the numeric type.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
Quartile3KurtosisOfNumericAtts
3.11
Third quartile of kurtosis among attributes of the numeric type.
Quartile3MeansOfNumericAtts
4.68
Third quartile of means among attributes of the numeric type.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
Quartile3SkewnessOfNumericAtts
0.03
Third quartile of skewness among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.46
Third quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.53
Average class difference between consecutive instances.
MeanMeansOfNumericAtts
7.45
Mean of means among attributes of the numeric type.
ClassEntropy
Entropy of the target attribute values.
Dimensionality
1.03
Number of attributes divided by the number of instances.
EquivalentNumberOfAtts
Number of attributes needed to optimally describe the class (under the assumption of independence among attributes). Equals ClassEntropy divided by MeanMutualInformation.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MajorityClassSize
Number of instances belonging to the most frequent class.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
22.73
Maximum kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
151.54
Maximum of means among attributes of the numeric type.
MaxMutualInformation
Maximum mutual information between the nominal attributes and the target attribute.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MaxSkewnessOfNumericAtts
2.71
Maximum skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
30.05
Maximum standard deviation of attributes of the numeric type.
MeanAttributeEntropy
Average entropy of the attributes.
MeanKurtosisOfNumericAtts
2.05
Mean kurtosis among attributes of the numeric type.
NumberOfBinaryFeatures
0
Number of binary attributes.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
MeanNoiseToSignalRatio
An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
MeanSkewnessOfNumericAtts
-0.49
Mean skewness among attributes of the numeric type.
MeanStdDevOfNumericAtts
1.05
Mean standard deviation of attributes of the numeric type.
MinAttributeEntropy
Minimal entropy among attributes.
MinKurtosisOfNumericAtts
-1.14
Minimum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.27
Minimum of means among attributes of the numeric type.
MinMutualInformation
Minimal mutual information between the nominal attributes and the target attribute.
MinNominalAttDistinctValues
The minimal number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-3.83
Minimum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.04
Minimum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
MinorityClassSize
Number of instances belonging to the least frequent class.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4386
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4386
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4386
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4386
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4386
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4386
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4386
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4386
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4386
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4386
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4386
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4386
0 runs - estimation_procedure: 50 times Clustering
Define a new task