Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2113

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2113

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: CHEMBL2113 (TID: 10497), and it has 50 rows and 120 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.

122 features

pXC50 (target)numeric42 unique values
0 missing
molecule_id (row identifier)nominal50 unique values
0 missing
RBFnumeric29 unique values
0 missing
S3Knumeric42 unique values
0 missing
PHInumeric39 unique values
0 missing
SM02_EA.dm.numeric15 unique values
0 missing
SM04_EA.dm.numeric16 unique values
0 missing
SpAD_EA.dm.numeric16 unique values
0 missing
Eig06_EA.dm.numeric9 unique values
0 missing
O.numeric21 unique values
0 missing
Chi1_EA.dm.numeric29 unique values
0 missing
ALOGPnumeric42 unique values
0 missing
ALOGP2numeric42 unique values
0 missing
Eig03_EA.dm.numeric12 unique values
0 missing
Eig05_EA.dm.numeric12 unique values
0 missing
AACnumeric34 unique values
0 missing
AECCnumeric35 unique values
0 missing
AMRnumeric42 unique values
0 missing
AMWnumeric35 unique values
0 missing
ARRnumeric19 unique values
0 missing
ATS1enumeric36 unique values
0 missing
ATS1inumeric36 unique values
0 missing
ATS1mnumeric36 unique values
0 missing
ATS1pnumeric36 unique values
0 missing
ATS1snumeric43 unique values
0 missing
ATS1vnumeric35 unique values
0 missing
ATS2enumeric36 unique values
0 missing
ATS2inumeric38 unique values
0 missing
ATS2mnumeric40 unique values
0 missing
ATS2pnumeric40 unique values
0 missing
ATS2snumeric44 unique values
0 missing
ATS2vnumeric41 unique values
0 missing
ATS3enumeric40 unique values
0 missing
ATS3inumeric44 unique values
0 missing
ATS3mnumeric45 unique values
0 missing
ATS3pnumeric46 unique values
0 missing
ATS3snumeric47 unique values
0 missing
ATS3vnumeric45 unique values
0 missing
ATS4enumeric46 unique values
0 missing
ATS4inumeric44 unique values
0 missing
ATS4mnumeric47 unique values
0 missing
ATS4pnumeric49 unique values
0 missing
ATS4snumeric48 unique values
0 missing
ATS4vnumeric48 unique values
0 missing
ATS5enumeric49 unique values
0 missing
ATS5inumeric46 unique values
0 missing
ATS5mnumeric49 unique values
0 missing
ATS5pnumeric48 unique values
0 missing
ATS5snumeric47 unique values
0 missing
ATS5vnumeric47 unique values
0 missing
ATS6enumeric49 unique values
0 missing
ATS6inumeric45 unique values
0 missing
ATS6mnumeric49 unique values
0 missing
ATS6pnumeric46 unique values
0 missing
ATS6snumeric48 unique values
0 missing
ATS6vnumeric49 unique values
0 missing
ATS7enumeric48 unique values
0 missing
ATS7inumeric46 unique values
0 missing
ATS7mnumeric49 unique values
0 missing
ATS7pnumeric48 unique values
0 missing
ATS7snumeric49 unique values
0 missing
ATS7vnumeric49 unique values
0 missing
ATS8enumeric47 unique values
0 missing
ATS8inumeric44 unique values
0 missing
ATS8mnumeric48 unique values
0 missing
ATS8pnumeric45 unique values
0 missing
ATS8snumeric48 unique values
0 missing
ATS8vnumeric48 unique values
0 missing
ATSC1enumeric30 unique values
0 missing
ATSC1inumeric35 unique values
0 missing
ATSC1mnumeric37 unique values
0 missing
ATSC1pnumeric37 unique values
0 missing
ATSC1snumeric45 unique values
0 missing
ATSC1vnumeric37 unique values
0 missing
ATSC2enumeric37 unique values
0 missing
ATSC2inumeric39 unique values
0 missing
ATSC2mnumeric40 unique values
0 missing
ATSC2pnumeric40 unique values
0 missing
ATSC2snumeric49 unique values
0 missing
ATSC2vnumeric41 unique values
0 missing
ATSC3enumeric44 unique values
0 missing
ATSC3inumeric45 unique values
0 missing
ATSC3mnumeric46 unique values
0 missing
ATSC3pnumeric46 unique values
0 missing
ATSC3snumeric49 unique values
0 missing
ATSC3vnumeric44 unique values
0 missing
ATSC4enumeric46 unique values
0 missing
ATSC4inumeric44 unique values
0 missing
ATSC4mnumeric49 unique values
0 missing
ATSC4pnumeric49 unique values
0 missing
ATSC4snumeric49 unique values
0 missing
ATSC4vnumeric49 unique values
0 missing
ATSC5enumeric46 unique values
0 missing
ATSC5inumeric47 unique values
0 missing
ATSC5mnumeric49 unique values
0 missing
ATSC5pnumeric49 unique values
0 missing
ATSC5snumeric49 unique values
0 missing
ATSC5vnumeric49 unique values
0 missing
ATSC6enumeric46 unique values
0 missing
ATSC6inumeric47 unique values
0 missing
ATSC6mnumeric49 unique values
0 missing
ATSC6pnumeric49 unique values
0 missing
ATSC6snumeric49 unique values
0 missing
ATSC6vnumeric49 unique values
0 missing
ATSC7enumeric47 unique values
0 missing
ATSC7inumeric44 unique values
0 missing
ATSC7mnumeric49 unique values
0 missing
ATSC7pnumeric49 unique values
0 missing
ATSC7snumeric49 unique values
0 missing
ATSC7vnumeric49 unique values
0 missing
ATSC8enumeric47 unique values
0 missing
ATSC8inumeric45 unique values
0 missing
ATSC8mnumeric49 unique values
0 missing
ATSC8pnumeric49 unique values
0 missing
ATSC8snumeric49 unique values
0 missing
ATSC8vnumeric49 unique values
0 missing
BACnumeric23 unique values
0 missing
BBInumeric23 unique values
0 missing
BIC0numeric32 unique values
0 missing
BIC1numeric35 unique values
0 missing
BIC2numeric33 unique values
0 missing
BIC3numeric36 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
50
Number of instances (rows) of the dataset.
NumberOfFeatures
122
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
121
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
2.44
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
2.76
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
1.68
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.74
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
9.22
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
1.95
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.25
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.53
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
16.76
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
187.13
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
3.41
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
99.18
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
9.28
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-3.9
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.82
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
2.47
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.02
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
2.16
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
129.33
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
1.9
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
5.16
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
3.42
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
2.68
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
14.8
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
1.54
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.11
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.38
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-CHEMBL2113
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2113
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2113
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2113
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2113
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2113
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2113
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2113
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2113
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2113
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2113
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2113
0 runs - estimation_procedure: 50 times Clustering
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