Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1772930

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1772930

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: CHEMBL1772930 (TID: 104144), and it has 11 rows and 157 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.

159 features

pXC50 (target)numeric11 unique values
0 missing
molecule_id (row identifier)nominal11 unique values
0 missing
CATS2D_05_PLnumeric4 unique values
0 missing
Chi0_EA.dm.numeric8 unique values
0 missing
Eta_betaS_Anumeric8 unique values
0 missing
GATS1enumeric8 unique values
0 missing
GATS1mnumeric8 unique values
0 missing
MATS4snumeric11 unique values
0 missing
X2Avnumeric11 unique values
0 missing
X3Avnumeric9 unique values
0 missing
ALOGPnumeric11 unique values
0 missing
ALOGP2numeric11 unique values
0 missing
GATS3inumeric11 unique values
0 missing
GATS3pnumeric11 unique values
0 missing
GATS3vnumeric11 unique values
0 missing
MATS3pnumeric11 unique values
0 missing
ATSC5enumeric10 unique values
0 missing
Eta_beta_Anumeric8 unique values
0 missing
SpMax2_Bh.s.numeric11 unique values
0 missing
Eta_epsi_Anumeric6 unique values
0 missing
MATS3vnumeric11 unique values
0 missing
AACnumeric7 unique values
0 missing
AMWnumeric7 unique values
0 missing
ATS3snumeric10 unique values
0 missing
ATSC5snumeric11 unique values
0 missing
Eig03_AEA.dm.numeric7 unique values
0 missing
Eig10_AEA.dm.numeric11 unique values
0 missing
Eta_C_Anumeric11 unique values
0 missing
Eta_Fnumeric11 unique values
0 missing
GATS1snumeric11 unique values
0 missing
GMTIVnumeric11 unique values
0 missing
H.numeric7 unique values
0 missing
IC0numeric7 unique values
0 missing
MATS7snumeric9 unique values
0 missing
Menumeric7 unique values
0 missing
Mvnumeric7 unique values
0 missing
SpMax3_Bh.s.numeric8 unique values
0 missing
SpMax7_Bh.e.numeric6 unique values
0 missing
SpMax7_Bh.i.numeric5 unique values
0 missing
SpMaxA_EA.ri.numeric11 unique values
0 missing
SpMin8_Bh.m.numeric10 unique values
0 missing
SpMin8_Bh.p.numeric10 unique values
0 missing
SpMin8_Bh.v.numeric10 unique values
0 missing
X0Avnumeric10 unique values
0 missing
ZM1Kupnumeric10 unique values
0 missing
ZM1MulPernumeric11 unique values
0 missing
ZM1Pernumeric11 unique values
0 missing
ZM1Vnumeric9 unique values
0 missing
ZM2Kupnumeric11 unique values
0 missing
ZM2MulPernumeric11 unique values
0 missing
ZM2Pernumeric11 unique values
0 missing
ZM2Vnumeric10 unique values
0 missing
ATSC6snumeric11 unique values
0 missing
IACnumeric7 unique values
0 missing
PDInumeric10 unique values
0 missing
TIC0numeric7 unique values
0 missing
ATS2snumeric11 unique values
0 missing
AECCnumeric9 unique values
0 missing
AMRnumeric11 unique values
0 missing
ATS1enumeric8 unique values
0 missing
ATS1inumeric8 unique values
0 missing
ATS1mnumeric8 unique values
0 missing
ATS1pnumeric8 unique values
0 missing
ATS1snumeric11 unique values
0 missing
ATS1vnumeric8 unique values
0 missing
ATS2enumeric9 unique values
0 missing
ATS2inumeric10 unique values
0 missing
ATS2mnumeric11 unique values
0 missing
ATS2pnumeric11 unique values
0 missing
ATS2vnumeric11 unique values
0 missing
ATS3enumeric11 unique values
0 missing
ATS3inumeric10 unique values
0 missing
ATS3mnumeric11 unique values
0 missing
ATS3pnumeric11 unique values
0 missing
ATS3vnumeric11 unique values
0 missing
ATS4enumeric11 unique values
0 missing
ATS4inumeric11 unique values
0 missing
ATS4mnumeric11 unique values
0 missing
ATS4pnumeric11 unique values
0 missing
ATS4snumeric11 unique values
0 missing
ATS4vnumeric11 unique values
0 missing
ATS5enumeric11 unique values
0 missing
ATS5inumeric11 unique values
0 missing
ATS5mnumeric11 unique values
0 missing
ATS5pnumeric11 unique values
0 missing
ATS5snumeric11 unique values
0 missing
ATS5vnumeric11 unique values
0 missing
ATS6enumeric11 unique values
0 missing
ATS6inumeric11 unique values
0 missing
ATS6mnumeric11 unique values
0 missing
ATS6pnumeric11 unique values
0 missing
ATS6snumeric11 unique values
0 missing
ATS6vnumeric11 unique values
0 missing
ATS7enumeric9 unique values
0 missing
ATS7inumeric9 unique values
0 missing
ATS7mnumeric9 unique values
0 missing
ATS7pnumeric9 unique values
0 missing
ATS7snumeric9 unique values
0 missing
ATS7vnumeric9 unique values
0 missing
ATS8enumeric4 unique values
0 missing
ATS8inumeric4 unique values
0 missing
ATS8mnumeric4 unique values
0 missing
ATS8pnumeric4 unique values
0 missing
ATS8snumeric4 unique values
0 missing
ATS8vnumeric4 unique values
0 missing
ATSC1enumeric6 unique values
0 missing
ATSC1inumeric8 unique values
0 missing
ATSC1mnumeric8 unique values
0 missing
ATSC1pnumeric8 unique values
0 missing
ATSC1snumeric11 unique values
0 missing
ATSC1vnumeric8 unique values
0 missing
ATSC2enumeric9 unique values
0 missing
ATSC2inumeric11 unique values
0 missing
ATSC2mnumeric11 unique values
0 missing
ATSC2pnumeric11 unique values
0 missing
ATSC2snumeric11 unique values
0 missing
ATSC2vnumeric11 unique values
0 missing
ATSC3enumeric11 unique values
0 missing
ATSC3inumeric11 unique values
0 missing
ATSC3mnumeric11 unique values
0 missing
ATSC3pnumeric11 unique values
0 missing
ATSC3snumeric11 unique values
0 missing
ATSC3vnumeric11 unique values
0 missing
ATSC4enumeric10 unique values
0 missing
ATSC4inumeric11 unique values
0 missing
ATSC4mnumeric11 unique values
0 missing
ATSC4pnumeric11 unique values
0 missing
ATSC4snumeric11 unique values
0 missing
ATSC4vnumeric11 unique values
0 missing
ATSC5inumeric11 unique values
0 missing
ATSC5mnumeric11 unique values
0 missing
ATSC5pnumeric11 unique values
0 missing
ATSC5vnumeric11 unique values
0 missing
ATSC6enumeric11 unique values
0 missing
ATSC6inumeric10 unique values
0 missing
ATSC6mnumeric11 unique values
0 missing
ATSC6pnumeric11 unique values
0 missing
ATSC6vnumeric11 unique values
0 missing
ATSC7enumeric9 unique values
0 missing
ATSC7inumeric9 unique values
0 missing
ATSC7mnumeric9 unique values
0 missing
ATSC7pnumeric9 unique values
0 missing
ATSC7snumeric9 unique values
0 missing
ATSC7vnumeric9 unique values
0 missing
ATSC8enumeric4 unique values
0 missing
ATSC8inumeric4 unique values
0 missing
ATSC8mnumeric4 unique values
0 missing
ATSC8pnumeric4 unique values
0 missing
ATSC8snumeric4 unique values
0 missing
ATSC8vnumeric4 unique values
0 missing
BACnumeric8 unique values
0 missing
BBInumeric7 unique values
0 missing
BIC0numeric7 unique values
0 missing
BIC1numeric10 unique values
0 missing
BIC2numeric10 unique values
0 missing
BIC3numeric10 unique values
0 missing
BIC4numeric10 unique values
0 missing
BIC5numeric10 unique values
0 missing
BIDnumeric10 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
11
Number of instances (rows) of the dataset.
NumberOfFeatures
159
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
158
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
MaxSkewnessOfNumericAtts
3.31
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.01
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
1.6
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
813.58
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.28
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.39
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
0.64
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
1.85
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
19.5
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
0.39
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.12
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.71
Average class difference between consecutive instances.
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.
ClassEntropy
Entropy of the target attribute values.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
1.28
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
14.45
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
1.05
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
2.35
Second quartile (Median) of means 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.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
8.18
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
1.24
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-2.17
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.29
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
10.96
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-1.07
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
1361.55
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
3.06
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
99.37
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
4.83
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.56
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.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1772930
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1772930
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1772930
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1772930
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1772930
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1772930
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1772930
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1772930
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1772930
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1772930
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1772930
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1772930
0 runs - estimation_procedure: 50 times Clustering
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