Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6134

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6134

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: CHEMBL6134 (TID: 101459), and it has 12 rows and 219 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.

221 features

pXC50 (target)numeric12 unique values
0 missing
molecule_id (row identifier)nominal12 unique values
0 missing
AECCnumeric11 unique values
0 missing
ATSC1snumeric11 unique values
0 missing
ATSC3enumeric10 unique values
0 missing
ATSC3snumeric12 unique values
0 missing
ATSC5enumeric12 unique values
0 missing
BIC1numeric11 unique values
0 missing
BIC3numeric11 unique values
0 missing
C.033numeric2 unique values
0 missing
CATS2D_02_DLnumeric3 unique values
0 missing
CATS2D_04_DLnumeric6 unique values
0 missing
Chi1_EA.dm.numeric11 unique values
0 missing
CIC2numeric11 unique values
0 missing
Eig13_AEA.dm.numeric11 unique values
0 missing
Eig13_EA.ri.numeric12 unique values
0 missing
Eig14_EAnumeric11 unique values
0 missing
Eig14_EA.ed.numeric11 unique values
0 missing
Eig14_EA.ri.numeric12 unique values
0 missing
Eig15_EA.ri.numeric11 unique values
0 missing
Eta_B_Anumeric8 unique values
0 missing
Eta_sh_pnumeric11 unique values
0 missing
GATS3inumeric11 unique values
0 missing
GATS4inumeric12 unique values
0 missing
GATS4snumeric11 unique values
0 missing
GATS6enumeric12 unique values
0 missing
GATS6snumeric12 unique values
0 missing
GATS8enumeric12 unique values
0 missing
GNarnumeric8 unique values
0 missing
H.048numeric2 unique values
0 missing
HNarnumeric8 unique values
0 missing
HVcpxnumeric11 unique values
0 missing
ICRnumeric11 unique values
0 missing
IDEnumeric11 unique values
0 missing
IVDEnumeric8 unique values
0 missing
JGI1numeric9 unique values
0 missing
JGI5numeric10 unique values
0 missing
JGI6numeric9 unique values
0 missing
JGTnumeric11 unique values
0 missing
LOCnumeric10 unique values
0 missing
MATS1snumeric11 unique values
0 missing
MATS1vnumeric10 unique values
0 missing
MATS4vnumeric12 unique values
0 missing
MATS8enumeric12 unique values
0 missing
MSDnumeric11 unique values
0 missing
P_VSA_LogP_6numeric4 unique values
0 missing
SIC1numeric11 unique values
0 missing
SIC3numeric11 unique values
0 missing
SM08_AEA.dm.numeric11 unique values
0 missing
SM09_AEA.ri.numeric11 unique values
0 missing
SpMaxA_EA.bo.numeric10 unique values
0 missing
Vindexnumeric11 unique values
0 missing
X0Anumeric7 unique values
0 missing
X0Avnumeric10 unique values
0 missing
X2Anumeric11 unique values
0 missing
Xindexnumeric11 unique values
0 missing
Yindexnumeric11 unique values
0 missing
CIC1numeric11 unique values
0 missing
SpMax4_Bh.s.numeric11 unique values
0 missing
Eta_sh_ynumeric11 unique values
0 missing
MATS6inumeric12 unique values
0 missing
MATS7inumeric12 unique values
0 missing
O.numeric8 unique values
0 missing
SpMin2_Bh.s.numeric11 unique values
0 missing
GATS4pnumeric12 unique values
0 missing
ATSC5snumeric12 unique values
0 missing
AACnumeric10 unique values
0 missing
ALOGPnumeric11 unique values
0 missing
ALOGP2numeric11 unique values
0 missing
AMRnumeric11 unique values
0 missing
AMWnumeric10 unique values
0 missing
ARRnumeric7 unique values
0 missing
ATS1enumeric10 unique values
0 missing
ATS1inumeric10 unique values
0 missing
ATS1mnumeric10 unique values
0 missing
ATS1pnumeric10 unique values
0 missing
ATS1snumeric11 unique values
0 missing
ATS1vnumeric10 unique values
0 missing
ATS2enumeric10 unique values
0 missing
ATS2inumeric11 unique values
0 missing
ATS2mnumeric11 unique values
0 missing
ATS2pnumeric11 unique values
0 missing
ATS2snumeric12 unique values
0 missing
ATS2vnumeric11 unique values
0 missing
ATS3enumeric11 unique values
0 missing
ATS3inumeric11 unique values
0 missing
ATS3mnumeric11 unique values
0 missing
ATS3pnumeric11 unique values
0 missing
ATS3snumeric12 unique values
0 missing
ATS3vnumeric11 unique values
0 missing
ATS4enumeric12 unique values
0 missing
ATS4inumeric12 unique values
0 missing
ATS4mnumeric12 unique values
0 missing
ATS4pnumeric11 unique values
0 missing
ATS4snumeric11 unique values
0 missing
ATS4vnumeric12 unique values
0 missing
ATS5enumeric12 unique values
0 missing
ATS5inumeric12 unique values
0 missing
ATS5mnumeric12 unique values
0 missing
ATS5pnumeric12 unique values
0 missing
ATS5snumeric12 unique values
0 missing
ATS5vnumeric12 unique values
0 missing
ATS6enumeric12 unique values
0 missing
ATS6inumeric12 unique values
0 missing
ATS6mnumeric12 unique values
0 missing
ATS6pnumeric12 unique values
0 missing
ATS6snumeric12 unique values
0 missing
ATS6vnumeric12 unique values
0 missing
ATS7enumeric12 unique values
0 missing
ATS7inumeric12 unique values
0 missing
ATS7mnumeric12 unique values
0 missing
ATS7pnumeric12 unique values
0 missing
ATS7snumeric12 unique values
0 missing
ATS7vnumeric12 unique values
0 missing
ATS8enumeric12 unique values
0 missing
ATS8inumeric12 unique values
0 missing
ATS8mnumeric12 unique values
0 missing
ATS8pnumeric11 unique values
0 missing
ATS8snumeric12 unique values
0 missing
ATS8vnumeric12 unique values
0 missing
ATSC1enumeric9 unique values
0 missing
ATSC1inumeric9 unique values
0 missing
ATSC1mnumeric10 unique values
0 missing
ATSC1pnumeric10 unique values
0 missing
ATSC1vnumeric10 unique values
0 missing
ATSC2enumeric11 unique values
0 missing
ATSC2inumeric11 unique values
0 missing
ATSC2mnumeric11 unique values
0 missing
ATSC2pnumeric11 unique values
0 missing
ATSC2snumeric12 unique values
0 missing
ATSC2vnumeric11 unique values
0 missing
ATSC3inumeric11 unique values
0 missing
ATSC3mnumeric11 unique values
0 missing
ATSC3pnumeric11 unique values
0 missing
ATSC3vnumeric11 unique values
0 missing
ATSC4enumeric12 unique values
0 missing
ATSC4inumeric12 unique values
0 missing
ATSC4mnumeric12 unique values
0 missing
ATSC4pnumeric12 unique values
0 missing
ATSC4snumeric12 unique values
0 missing
ATSC4vnumeric12 unique values
0 missing
ATSC5inumeric12 unique values
0 missing
ATSC5mnumeric12 unique values
0 missing
ATSC5pnumeric12 unique values
0 missing
ATSC5vnumeric12 unique values
0 missing
ATSC6enumeric12 unique values
0 missing
ATSC6inumeric12 unique values
0 missing
ATSC6mnumeric12 unique values
0 missing
ATSC6pnumeric12 unique values
0 missing
ATSC6snumeric12 unique values
0 missing
ATSC6vnumeric12 unique values
0 missing
ATSC7enumeric12 unique values
0 missing
ATSC7inumeric12 unique values
0 missing
ATSC7mnumeric12 unique values
0 missing
ATSC7pnumeric12 unique values
0 missing
ATSC7snumeric12 unique values
0 missing
ATSC7vnumeric12 unique values
0 missing
ATSC8enumeric12 unique values
0 missing
ATSC8inumeric12 unique values
0 missing
ATSC8mnumeric12 unique values
0 missing
ATSC8pnumeric12 unique values
0 missing
ATSC8snumeric12 unique values
0 missing
ATSC8vnumeric12 unique values
0 missing
BACnumeric7 unique values
0 missing
BBInumeric9 unique values
0 missing
BIC0numeric10 unique values
0 missing
BIC2numeric10 unique values
0 missing
BIC4numeric10 unique values
0 missing
BIC5numeric10 unique values
0 missing
BIDnumeric9 unique values
0 missing
BLInumeric11 unique values
0 missing
BLTA96numeric10 unique values
0 missing
BLTD48numeric10 unique values
0 missing
BLTF96numeric10 unique values
0 missing
C.numeric8 unique values
0 missing
C.001numeric3 unique values
0 missing
C.002numeric3 unique values
0 missing
C.006numeric3 unique values
0 missing
C.008numeric2 unique values
0 missing
C.024numeric4 unique values
0 missing
C.025numeric3 unique values
0 missing
C.026numeric2 unique values
0 missing
C.027numeric2 unique values
0 missing
C.028numeric3 unique values
0 missing
C.034numeric2 unique values
0 missing
C.040numeric2 unique values
0 missing
C.041numeric2 unique values
0 missing
CATS2D_00_DDnumeric2 unique values
0 missing
CATS2D_00_DPnumeric2 unique values
0 missing
CATS2D_00_PPnumeric2 unique values
0 missing
CATS2D_01_AAnumeric2 unique values
0 missing
CATS2D_01_LLnumeric4 unique values
0 missing
CATS2D_02_AAnumeric2 unique values
0 missing
CATS2D_02_ALnumeric5 unique values
0 missing
CATS2D_02_DDnumeric3 unique values
0 missing
CATS2D_02_DPnumeric3 unique values
0 missing
CATS2D_02_LLnumeric4 unique values
0 missing
CATS2D_02_PLnumeric2 unique values
0 missing
CATS2D_03_AAnumeric2 unique values
0 missing
CATS2D_03_ALnumeric6 unique values
0 missing
CATS2D_03_DAnumeric2 unique values
0 missing
CATS2D_03_DDnumeric2 unique values
0 missing
CATS2D_03_DLnumeric4 unique values
0 missing
CATS2D_03_LLnumeric5 unique values
0 missing
CATS2D_03_PLnumeric2 unique values
0 missing
CATS2D_04_AAnumeric3 unique values
0 missing
CATS2D_04_ALnumeric6 unique values
0 missing
CATS2D_04_DAnumeric2 unique values
0 missing
CATS2D_04_DDnumeric2 unique values
0 missing
CATS2D_04_LLnumeric3 unique values
0 missing
CATS2D_04_PLnumeric3 unique values
0 missing
CATS2D_05_AAnumeric2 unique values
0 missing
CATS2D_05_ALnumeric5 unique values
0 missing
CATS2D_05_DAnumeric3 unique values
0 missing
CATS2D_05_DDnumeric2 unique values
0 missing
CATS2D_05_DLnumeric5 unique values
0 missing
CATS2D_05_LLnumeric5 unique values
0 missing
CATS2D_05_PLnumeric3 unique values
0 missing
CATS2D_06_AAnumeric2 unique values
0 missing
CATS2D_06_ALnumeric4 unique values
0 missing
CATS2D_06_APnumeric2 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
12
Number of instances (rows) of the dataset.
NumberOfFeatures
221
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
220
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
PercentageOfNumericFeatures
99.55
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
4.47
Third quartile of means 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.
PercentageOfSymbolicFeatures
0.45
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-3.41
Minimum skewness among attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.53
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
3.46
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0
Minimum standard deviation of attributes of the numeric type.
Quartile1KurtosisOfNumericAtts
-0.6
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.35
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
16.81
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
0.48
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.
MeanAttributeEntropy
Average entropy of the attributes.
NumberOfBinaryFeatures
0
Number of binary attributes.
Quartile1MutualInformation
First quartile of mutual information between the nominal attributes and the target attribute.
MeanKurtosisOfNumericAtts
2.91
Mean kurtosis among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-1.85
First quartile of skewness among attributes of the numeric type.
MeanMeansOfNumericAtts
5.49
Mean of means among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.21
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.44
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among 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.
Quartile2KurtosisOfNumericAtts
2.07
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
18.42
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2MeansOfNumericAtts
1.83
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.
MeanSkewnessOfNumericAtts
-0.57
Mean skewness among attributes of the numeric type.
Quartile2MutualInformation
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
1.4
Mean standard deviation of attributes of the numeric type.
Quartile2SkewnessOfNumericAtts
-0.72
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinAttributeEntropy
Minimal entropy among attributes.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.49
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-2.44
Minimum kurtosis among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
12
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-2.9
Minimum of means among attributes of the numeric type.
PercentageOfMissingValues
0
Percentage of missing values.
Quartile3KurtosisOfNumericAtts
5.45
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
91.89
Maximum of means among attributes of the numeric type.
MinMutualInformation
Minimal mutual information between the nominal attributes and the target attribute.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6134
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6134
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6134
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6134
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6134
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6134
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6134
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6134
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6134
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6134
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6134
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6134
0 runs - estimation_procedure: 50 times Clustering
Define a new task