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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5313

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5313

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: CHEMBL5313 (TID: 100911), and it has 992 rows and 70 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.

72 features

pXC50 (target)numeric739 unique values
0 missing
molecule_id (row identifier)nominal992 unique values
0 missing
GATS1enumeric466 unique values
0 missing
DLS_consnumeric39 unique values
0 missing
SddsNnumeric106 unique values
0 missing
Yindexnumeric496 unique values
0 missing
MATS6snumeric506 unique values
0 missing
AACnumeric513 unique values
0 missing
AECCnumeric680 unique values
0 missing
ALOGPnumeric901 unique values
0 missing
ALOGP2numeric971 unique values
0 missing
AMRnumeric985 unique values
0 missing
AMWnumeric830 unique values
0 missing
ARRnumeric186 unique values
0 missing
ATS1enumeric590 unique values
0 missing
ATS1inumeric596 unique values
0 missing
ATS1mnumeric576 unique values
0 missing
ATS1pnumeric585 unique values
0 missing
ATS1snumeric582 unique values
0 missing
ATS1vnumeric545 unique values
0 missing
ATS2enumeric625 unique values
0 missing
ATS2inumeric627 unique values
0 missing
ATS2mnumeric599 unique values
0 missing
ATS2pnumeric596 unique values
0 missing
ATS2snumeric637 unique values
0 missing
ATS2vnumeric579 unique values
0 missing
ATS3enumeric645 unique values
0 missing
ATS3inumeric661 unique values
0 missing
ATS3mnumeric631 unique values
0 missing
ATS3pnumeric643 unique values
0 missing
ATS3snumeric634 unique values
0 missing
ATS3vnumeric618 unique values
0 missing
ATS4enumeric704 unique values
0 missing
ATS4inumeric684 unique values
0 missing
ATS4mnumeric682 unique values
0 missing
ATS4pnumeric677 unique values
0 missing
ATS4snumeric693 unique values
0 missing
ATS4vnumeric679 unique values
0 missing
ATS5enumeric719 unique values
0 missing
ATS5inumeric712 unique values
0 missing
ATS5mnumeric725 unique values
0 missing
ATS5pnumeric726 unique values
0 missing
ATS5snumeric731 unique values
0 missing
ATS5vnumeric693 unique values
0 missing
ATS6enumeric746 unique values
0 missing
ATS6inumeric761 unique values
0 missing
ATS6mnumeric737 unique values
0 missing
ATS6pnumeric737 unique values
0 missing
ATS6snumeric756 unique values
0 missing
ATS6vnumeric746 unique values
0 missing
ATS7enumeric768 unique values
0 missing
ATS7inumeric758 unique values
0 missing
ATS7mnumeric752 unique values
0 missing
ATS7pnumeric748 unique values
0 missing
ATS7snumeric767 unique values
0 missing
ATS7vnumeric758 unique values
0 missing
ATS8enumeric790 unique values
0 missing
ATS8inumeric783 unique values
0 missing
ATS8mnumeric786 unique values
0 missing
ATS8pnumeric776 unique values
0 missing
ATS8snumeric772 unique values
0 missing
ATS8vnumeric769 unique values
0 missing
ATSC1enumeric269 unique values
0 missing
ATSC1inumeric489 unique values
0 missing
ATSC1mnumeric938 unique values
0 missing
ATSC1pnumeric871 unique values
0 missing
ATSC1snumeric954 unique values
0 missing
ATSC1vnumeric909 unique values
0 missing
ATSC2enumeric514 unique values
0 missing
ATSC2inumeric643 unique values
0 missing
ATSC2mnumeric962 unique values
0 missing
ATSC2pnumeric919 unique values
0 missing
Show all 72 features

62 properties

NumberOfInstances
992
Number of instances (rows) of the dataset.
NumberOfFeatures
72
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
71
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
0.07
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
0.57
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
-0.12
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.88
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
1.11
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
-0.17
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-0.25
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.39
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
26.08
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.08
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
95.23
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
2.41
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
98.61
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
4.75
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-4.11
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.39
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
3.81
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
0.28
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
20.09
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
0.29
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.61
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
3.44
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
2.12
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
5.53
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.32
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.15
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.24
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-CHEMBL5313
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5313
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5313
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5313
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5313
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5313
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5313
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5313
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5313
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5313
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5313
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5313
0 runs - estimation_procedure: 50 times Clustering
Define a new task