Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4113

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4113

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: CHEMBL4113 (TID: 17023), and it has 18 rows and 158 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.

160 features

pXC50 (target)numeric17 unique values
0 missing
molecule_id (row identifier)nominal18 unique values
0 missing
Eta_betaP_Anumeric10 unique values
0 missing
Eta_sh_xnumeric8 unique values
0 missing
GATS8mnumeric18 unique values
0 missing
MATS6vnumeric17 unique values
0 missing
MATS8mnumeric17 unique values
0 missing
MATS8vnumeric18 unique values
0 missing
GATS6snumeric18 unique values
0 missing
Psi_e_Anumeric16 unique values
0 missing
Psi_i_Anumeric16 unique values
0 missing
SssNHnumeric17 unique values
0 missing
CIC0numeric16 unique values
0 missing
CIC1numeric16 unique values
0 missing
Eta_beta_Anumeric16 unique values
0 missing
GATS6mnumeric17 unique values
0 missing
GATS6vnumeric17 unique values
0 missing
GATS8pnumeric18 unique values
0 missing
GATS8vnumeric17 unique values
0 missing
JGI5numeric8 unique values
0 missing
MATS4enumeric16 unique values
0 missing
MATS6mnumeric17 unique values
0 missing
MATS6snumeric18 unique values
0 missing
MATS8pnumeric18 unique values
0 missing
SpMaxA_AEA.dm.numeric11 unique values
0 missing
SpMax4_Bh.p.numeric13 unique values
0 missing
SpMax4_Bh.v.numeric17 unique values
0 missing
GATS3snumeric18 unique values
0 missing
GATS5snumeric18 unique values
0 missing
SssOnumeric18 unique values
0 missing
Eta_L_Anumeric13 unique values
0 missing
Eta_B_Anumeric12 unique values
0 missing
JGI9numeric3 unique values
0 missing
PW4numeric14 unique values
0 missing
MATS4snumeric17 unique values
0 missing
AACnumeric14 unique values
0 missing
AECCnumeric13 unique values
0 missing
ALOGPnumeric17 unique values
0 missing
ALOGP2numeric17 unique values
0 missing
AMRnumeric17 unique values
0 missing
AMWnumeric16 unique values
0 missing
ARRnumeric8 unique values
0 missing
ATS1enumeric16 unique values
0 missing
ATS1inumeric15 unique values
0 missing
ATS1mnumeric16 unique values
0 missing
ATS1pnumeric16 unique values
0 missing
ATS1snumeric16 unique values
0 missing
ATS1vnumeric16 unique values
0 missing
ATS2enumeric17 unique values
0 missing
ATS2inumeric17 unique values
0 missing
ATS2mnumeric17 unique values
0 missing
ATS2pnumeric16 unique values
0 missing
ATS2snumeric18 unique values
0 missing
ATS2vnumeric16 unique values
0 missing
ATS3enumeric17 unique values
0 missing
ATS3inumeric18 unique values
0 missing
ATS3mnumeric18 unique values
0 missing
ATS3pnumeric18 unique values
0 missing
ATS3snumeric18 unique values
0 missing
ATS3vnumeric18 unique values
0 missing
ATS4enumeric18 unique values
0 missing
ATS4inumeric18 unique values
0 missing
ATS4mnumeric16 unique values
0 missing
ATS4pnumeric18 unique values
0 missing
ATS4snumeric18 unique values
0 missing
ATS4vnumeric17 unique values
0 missing
ATS5enumeric17 unique values
0 missing
ATS5inumeric17 unique values
0 missing
ATS5mnumeric16 unique values
0 missing
ATS5pnumeric18 unique values
0 missing
ATS5snumeric18 unique values
0 missing
ATS5vnumeric17 unique values
0 missing
ATS6enumeric18 unique values
0 missing
ATS6inumeric18 unique values
0 missing
ATS6mnumeric18 unique values
0 missing
ATS6pnumeric16 unique values
0 missing
ATS6snumeric15 unique values
0 missing
ATS6vnumeric18 unique values
0 missing
ATS7enumeric18 unique values
0 missing
ATS7inumeric18 unique values
0 missing
ATS7mnumeric18 unique values
0 missing
ATS7pnumeric18 unique values
0 missing
ATS7snumeric18 unique values
0 missing
ATS7vnumeric17 unique values
0 missing
ATS8enumeric18 unique values
0 missing
ATS8inumeric18 unique values
0 missing
ATS8mnumeric18 unique values
0 missing
ATS8pnumeric18 unique values
0 missing
ATS8snumeric18 unique values
0 missing
ATS8vnumeric18 unique values
0 missing
ATSC1enumeric14 unique values
0 missing
ATSC1inumeric16 unique values
0 missing
ATSC1mnumeric16 unique values
0 missing
ATSC1pnumeric16 unique values
0 missing
ATSC1snumeric18 unique values
0 missing
ATSC1vnumeric16 unique values
0 missing
ATSC2enumeric17 unique values
0 missing
ATSC2inumeric17 unique values
0 missing
ATSC2mnumeric17 unique values
0 missing
ATSC2pnumeric17 unique values
0 missing
ATSC2snumeric18 unique values
0 missing
ATSC2vnumeric17 unique values
0 missing
ATSC3enumeric17 unique values
0 missing
ATSC3inumeric17 unique values
0 missing
ATSC3mnumeric18 unique values
0 missing
ATSC3pnumeric18 unique values
0 missing
ATSC3snumeric18 unique values
0 missing
ATSC3vnumeric18 unique values
0 missing
ATSC4enumeric18 unique values
0 missing
ATSC4inumeric17 unique values
0 missing
ATSC4mnumeric18 unique values
0 missing
ATSC4pnumeric18 unique values
0 missing
ATSC4snumeric18 unique values
0 missing
ATSC4vnumeric18 unique values
0 missing
ATSC5enumeric18 unique values
0 missing
ATSC5inumeric17 unique values
0 missing
ATSC5mnumeric18 unique values
0 missing
ATSC5pnumeric18 unique values
0 missing
ATSC5snumeric18 unique values
0 missing
ATSC5vnumeric18 unique values
0 missing
ATSC6enumeric18 unique values
0 missing
ATSC6inumeric18 unique values
0 missing
ATSC6mnumeric18 unique values
0 missing
ATSC6pnumeric18 unique values
0 missing
ATSC6snumeric18 unique values
0 missing
ATSC6vnumeric18 unique values
0 missing
ATSC7enumeric18 unique values
0 missing
ATSC7inumeric17 unique values
0 missing
ATSC7mnumeric18 unique values
0 missing
ATSC7pnumeric18 unique values
0 missing
ATSC7snumeric18 unique values
0 missing
ATSC7vnumeric17 unique values
0 missing
ATSC8enumeric18 unique values
0 missing
ATSC8inumeric18 unique values
0 missing
ATSC8mnumeric18 unique values
0 missing
ATSC8pnumeric18 unique values
0 missing
ATSC8snumeric18 unique values
0 missing
ATSC8vnumeric18 unique values
0 missing
BACnumeric9 unique values
0 missing
BBInumeric9 unique values
0 missing
BIC0numeric13 unique values
0 missing
BIC1numeric15 unique values
0 missing
BIC2numeric13 unique values
0 missing
BIC3numeric15 unique values
0 missing
BIC4numeric16 unique values
0 missing
BIC5numeric16 unique values
0 missing
BIDnumeric8 unique values
0 missing
BLInumeric18 unique values
0 missing
BLTA96numeric16 unique values
0 missing
BLTD48numeric16 unique values
0 missing
BLTF96numeric16 unique values
0 missing
C.numeric15 unique values
0 missing
C.001numeric4 unique values
0 missing
C.002numeric7 unique values
0 missing
C.005numeric3 unique values
0 missing
C.006numeric2 unique values
0 missing
C.007numeric2 unique values
0 missing
C.024numeric3 unique values
0 missing
C.025numeric2 unique values
0 missing
C.026numeric2 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
18
Number of instances (rows) of the dataset.
NumberOfFeatures
160
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
159
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
8.89
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
0.16
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
0.09
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.11
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
1.39
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
-0.21
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.54
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.14
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
18
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-4.82
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
119.6
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
1.21
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
99.38
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
6.86
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.1
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.63
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
4.24
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.39
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
23
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.4
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.8
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
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.
MeanKurtosisOfNumericAtts
1.15
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
9.8
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.51
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.36
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.08
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-CHEMBL4113
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4113
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4113
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4113
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4113
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4113
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4113
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4113
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4113
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4113
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4113
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4113
0 runs - estimation_procedure: 50 times Clustering
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