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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4062

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4062

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: CHEMBL4062 (TID: 11602), and it has 53 rows and 122 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.

124 features

pXC50 (target)numeric50 unique values
0 missing
molecule_id (row identifier)nominal53 unique values
0 missing
TIEnumeric53 unique values
0 missing
AACnumeric43 unique values
0 missing
AECCnumeric41 unique values
0 missing
ALOGPnumeric51 unique values
0 missing
ALOGP2numeric51 unique values
0 missing
AMRnumeric51 unique values
0 missing
AMWnumeric50 unique values
0 missing
ARRnumeric30 unique values
0 missing
ATS1enumeric47 unique values
0 missing
ATS1inumeric50 unique values
0 missing
ATS1mnumeric49 unique values
0 missing
ATS1pnumeric50 unique values
0 missing
ATS1snumeric50 unique values
0 missing
ATS1vnumeric47 unique values
0 missing
ATS2enumeric49 unique values
0 missing
ATS2inumeric48 unique values
0 missing
ATS2mnumeric50 unique values
0 missing
ATS2pnumeric49 unique values
0 missing
ATS2snumeric51 unique values
0 missing
ATS2vnumeric50 unique values
0 missing
ATS3enumeric50 unique values
0 missing
ATS3inumeric49 unique values
0 missing
ATS3mnumeric48 unique values
0 missing
ATS3pnumeric51 unique values
0 missing
ATS3snumeric53 unique values
0 missing
ATS3vnumeric51 unique values
0 missing
ATS4enumeric53 unique values
0 missing
ATS4inumeric52 unique values
0 missing
ATS4mnumeric52 unique values
0 missing
ATS4pnumeric53 unique values
0 missing
ATS4snumeric50 unique values
0 missing
ATS4vnumeric52 unique values
0 missing
ATS5enumeric50 unique values
0 missing
ATS5inumeric50 unique values
0 missing
ATS5mnumeric48 unique values
0 missing
ATS5pnumeric52 unique values
0 missing
ATS5snumeric53 unique values
0 missing
ATS5vnumeric49 unique values
0 missing
ATS6enumeric52 unique values
0 missing
ATS6inumeric48 unique values
0 missing
ATS6mnumeric51 unique values
0 missing
ATS6pnumeric50 unique values
0 missing
ATS6snumeric51 unique values
0 missing
ATS6vnumeric53 unique values
0 missing
ATS7enumeric52 unique values
0 missing
ATS7inumeric50 unique values
0 missing
ATS7mnumeric51 unique values
0 missing
ATS7pnumeric51 unique values
0 missing
ATS7snumeric52 unique values
0 missing
ATS7vnumeric52 unique values
0 missing
ATS8enumeric53 unique values
0 missing
ATS8inumeric50 unique values
0 missing
ATS8mnumeric51 unique values
0 missing
ATS8pnumeric51 unique values
0 missing
ATS8snumeric53 unique values
0 missing
ATS8vnumeric53 unique values
0 missing
ATSC1enumeric38 unique values
0 missing
ATSC1inumeric50 unique values
0 missing
ATSC1mnumeric51 unique values
0 missing
ATSC1pnumeric51 unique values
0 missing
ATSC1snumeric51 unique values
0 missing
ATSC1vnumeric50 unique values
0 missing
ATSC2enumeric48 unique values
0 missing
ATSC2inumeric48 unique values
0 missing
ATSC2mnumeric51 unique values
0 missing
ATSC2pnumeric51 unique values
0 missing
ATSC2snumeric53 unique values
0 missing
ATSC2vnumeric51 unique values
0 missing
ATSC3enumeric47 unique values
0 missing
ATSC3inumeric51 unique values
0 missing
ATSC3mnumeric52 unique values
0 missing
ATSC3pnumeric51 unique values
0 missing
ATSC3snumeric53 unique values
0 missing
ATSC3vnumeric52 unique values
0 missing
ATSC4enumeric50 unique values
0 missing
ATSC4inumeric52 unique values
0 missing
ATSC4mnumeric53 unique values
0 missing
ATSC4pnumeric53 unique values
0 missing
ATSC4snumeric53 unique values
0 missing
ATSC4vnumeric53 unique values
0 missing
ATSC5enumeric52 unique values
0 missing
ATSC5inumeric50 unique values
0 missing
ATSC5mnumeric53 unique values
0 missing
ATSC5pnumeric53 unique values
0 missing
ATSC5snumeric53 unique values
0 missing
ATSC5vnumeric52 unique values
0 missing
ATSC6enumeric50 unique values
0 missing
ATSC6inumeric53 unique values
0 missing
ATSC6mnumeric53 unique values
0 missing
ATSC6pnumeric53 unique values
0 missing
ATSC6snumeric53 unique values
0 missing
ATSC6vnumeric52 unique values
0 missing
ATSC7enumeric52 unique values
0 missing
ATSC7inumeric50 unique values
0 missing
ATSC7mnumeric53 unique values
0 missing
ATSC7pnumeric53 unique values
0 missing
ATSC7snumeric53 unique values
0 missing
ATSC7vnumeric53 unique values
0 missing
ATSC8enumeric51 unique values
0 missing
ATSC8inumeric52 unique values
0 missing
ATSC8mnumeric53 unique values
0 missing
ATSC8pnumeric52 unique values
0 missing
ATSC8snumeric53 unique values
0 missing
ATSC8vnumeric53 unique values
0 missing
BACnumeric27 unique values
0 missing
BBInumeric27 unique values
0 missing
BIC0numeric33 unique values
0 missing
BIC1numeric37 unique values
0 missing
BIC2numeric41 unique values
0 missing
BIC3numeric44 unique values
0 missing
BIC4numeric33 unique values
0 missing
BIC5numeric31 unique values
0 missing
BIDnumeric29 unique values
0 missing
BLInumeric46 unique values
0 missing
BLTA96numeric42 unique values
0 missing
BLTD48numeric44 unique values
0 missing
BLTF96numeric42 unique values
0 missing
Br.094numeric2 unique values
0 missing
C.numeric39 unique values
0 missing
C.001numeric6 unique values
0 missing
C.002numeric8 unique values
0 missing
C.003numeric4 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
53
Number of instances (rows) of the dataset.
NumberOfFeatures
124
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
123
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
2.34
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
-1.03
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
0.19
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.93
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
3.81
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
0.11
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.65
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.27
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
23.84
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-3.15
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
198.47
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
-0.32
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
99.19
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
13.44
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-0.86
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.81
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
4.99
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.03
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.4
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
49.14
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-1.4
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
2.62
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
1.82
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
-0.52
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
17.71
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.14
First quartile of skewness among 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.
Quartile1StdDevOfNumericAtts
0.18
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-CHEMBL4062
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4062
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4062
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4062
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4062
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4062
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4062
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4062
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4062
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4062
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4062
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4062
0 runs - estimation_procedure: 50 times Clustering
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