Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1743121

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1743121

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: CHEMBL1743121 (TID: 104062), and it has 27 rows and 195 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.

197 features

pXC50 (target)numeric26 unique values
0 missing
molecule_id (row identifier)nominal27 unique values
0 missing
CATS2D_08_LLnumeric15 unique values
0 missing
SpMax3_Bh.m.numeric25 unique values
0 missing
ATSC6mnumeric27 unique values
0 missing
X2vnumeric27 unique values
0 missing
SpMax5_Bh.p.numeric27 unique values
0 missing
MATS6inumeric26 unique values
0 missing
ATS2mnumeric26 unique values
0 missing
ATS3mnumeric27 unique values
0 missing
ATS4mnumeric27 unique values
0 missing
ATS8mnumeric27 unique values
0 missing
ATSC2mnumeric27 unique values
0 missing
SpMax5_Bh.m.numeric27 unique values
0 missing
SpMax6_Bh.m.numeric27 unique values
0 missing
SpMax4_Bh.m.numeric26 unique values
0 missing
AACnumeric26 unique values
0 missing
AECCnumeric26 unique values
0 missing
ALOGPnumeric27 unique values
0 missing
ALOGP2numeric27 unique values
0 missing
AMRnumeric27 unique values
0 missing
AMWnumeric27 unique values
0 missing
ARRnumeric22 unique values
0 missing
ATS1enumeric26 unique values
0 missing
ATS1inumeric26 unique values
0 missing
ATS1mnumeric27 unique values
0 missing
ATS1pnumeric26 unique values
0 missing
ATS1snumeric27 unique values
0 missing
ATS1vnumeric27 unique values
0 missing
ATS2enumeric27 unique values
0 missing
ATS2inumeric27 unique values
0 missing
ATS2pnumeric27 unique values
0 missing
ATS2snumeric27 unique values
0 missing
ATS2vnumeric27 unique values
0 missing
ATS3enumeric27 unique values
0 missing
ATS3inumeric27 unique values
0 missing
ATS3pnumeric27 unique values
0 missing
ATS3snumeric27 unique values
0 missing
ATS3vnumeric27 unique values
0 missing
ATS4enumeric27 unique values
0 missing
ATS4inumeric27 unique values
0 missing
ATS4pnumeric27 unique values
0 missing
ATS4snumeric27 unique values
0 missing
ATS4vnumeric27 unique values
0 missing
ATS5enumeric27 unique values
0 missing
ATS5inumeric27 unique values
0 missing
ATS5mnumeric27 unique values
0 missing
ATS5pnumeric27 unique values
0 missing
ATS5snumeric27 unique values
0 missing
ATS5vnumeric27 unique values
0 missing
ATS6enumeric27 unique values
0 missing
ATS6inumeric27 unique values
0 missing
ATS6mnumeric27 unique values
0 missing
ATS6pnumeric27 unique values
0 missing
ATS6snumeric27 unique values
0 missing
ATS6vnumeric26 unique values
0 missing
ATS7enumeric27 unique values
0 missing
ATS7inumeric27 unique values
0 missing
ATS7mnumeric27 unique values
0 missing
ATS7pnumeric27 unique values
0 missing
ATS7snumeric27 unique values
0 missing
ATS7vnumeric27 unique values
0 missing
ATS8enumeric27 unique values
0 missing
ATS8inumeric27 unique values
0 missing
ATS8pnumeric27 unique values
0 missing
ATS8snumeric27 unique values
0 missing
ATS8vnumeric27 unique values
0 missing
ATSC1enumeric27 unique values
0 missing
ATSC1inumeric27 unique values
0 missing
ATSC1mnumeric27 unique values
0 missing
ATSC1pnumeric27 unique values
0 missing
ATSC1snumeric27 unique values
0 missing
ATSC1vnumeric27 unique values
0 missing
ATSC2enumeric26 unique values
0 missing
ATSC2inumeric27 unique values
0 missing
ATSC2pnumeric27 unique values
0 missing
ATSC2snumeric27 unique values
0 missing
ATSC2vnumeric27 unique values
0 missing
ATSC3enumeric26 unique values
0 missing
ATSC3inumeric27 unique values
0 missing
ATSC3mnumeric27 unique values
0 missing
ATSC3pnumeric27 unique values
0 missing
ATSC3snumeric27 unique values
0 missing
ATSC3vnumeric27 unique values
0 missing
ATSC4enumeric27 unique values
0 missing
ATSC4inumeric27 unique values
0 missing
ATSC4mnumeric27 unique values
0 missing
ATSC4pnumeric27 unique values
0 missing
ATSC4snumeric27 unique values
0 missing
ATSC4vnumeric27 unique values
0 missing
ATSC5enumeric27 unique values
0 missing
ATSC5inumeric27 unique values
0 missing
ATSC5mnumeric27 unique values
0 missing
ATSC5pnumeric27 unique values
0 missing
ATSC5snumeric27 unique values
0 missing
ATSC5vnumeric27 unique values
0 missing
ATSC6enumeric27 unique values
0 missing
ATSC6inumeric27 unique values
0 missing
ATSC6pnumeric27 unique values
0 missing
ATSC6snumeric27 unique values
0 missing
ATSC6vnumeric27 unique values
0 missing
ATSC7enumeric27 unique values
0 missing
ATSC7inumeric27 unique values
0 missing
ATSC7mnumeric27 unique values
0 missing
ATSC7pnumeric27 unique values
0 missing
ATSC7snumeric27 unique values
0 missing
ATSC7vnumeric27 unique values
0 missing
ATSC8enumeric27 unique values
0 missing
ATSC8inumeric27 unique values
0 missing
ATSC8mnumeric27 unique values
0 missing
ATSC8pnumeric27 unique values
0 missing
ATSC8snumeric27 unique values
0 missing
ATSC8vnumeric27 unique values
0 missing
BACnumeric27 unique values
0 missing
BBInumeric25 unique values
0 missing
BIC0numeric27 unique values
0 missing
BIC1numeric26 unique values
0 missing
BIC2numeric23 unique values
0 missing
BIC3numeric25 unique values
0 missing
BIC4numeric25 unique values
0 missing
BIC5numeric25 unique values
0 missing
BIDnumeric26 unique values
0 missing
BLInumeric27 unique values
0 missing
BLTA96numeric26 unique values
0 missing
BLTD48numeric26 unique values
0 missing
BLTF96numeric26 unique values
0 missing
Br.094numeric2 unique values
0 missing
C.numeric23 unique values
0 missing
C.001numeric9 unique values
0 missing
C.002numeric9 unique values
0 missing
C.003numeric7 unique values
0 missing
C.004numeric5 unique values
0 missing
C.005numeric5 unique values
0 missing
C.006numeric6 unique values
0 missing
C.008numeric10 unique values
0 missing
C.009numeric3 unique values
0 missing
C.011numeric3 unique values
0 missing
C.012numeric2 unique values
0 missing
C.015numeric3 unique values
0 missing
C.016numeric5 unique values
0 missing
C.017numeric3 unique values
0 missing
C.018numeric2 unique values
0 missing
C.019numeric3 unique values
0 missing
C.021numeric2 unique values
0 missing
C.022numeric2 unique values
0 missing
C.024numeric13 unique values
0 missing
C.025numeric7 unique values
0 missing
C.026numeric8 unique values
0 missing
C.027numeric2 unique values
0 missing
C.028numeric3 unique values
0 missing
C.029numeric2 unique values
0 missing
C.030numeric2 unique values
0 missing
C.031numeric2 unique values
0 missing
C.032numeric2 unique values
0 missing
C.033numeric2 unique values
0 missing
C.034numeric4 unique values
0 missing
C.035numeric2 unique values
0 missing
C.037numeric2 unique values
0 missing
C.038numeric2 unique values
0 missing
C.039numeric3 unique values
0 missing
C.040numeric10 unique values
0 missing
C.041numeric3 unique values
0 missing
C.042numeric2 unique values
0 missing
C.043numeric3 unique values
0 missing
CATS2D_00_DDnumeric3 unique values
0 missing
CATS2D_00_DPnumeric3 unique values
0 missing
CATS2D_00_PPnumeric3 unique values
0 missing
CATS2D_01_AAnumeric2 unique values
0 missing
CATS2D_01_ANnumeric6 unique values
0 missing
CATS2D_01_DAnumeric3 unique values
0 missing
CATS2D_01_DNnumeric4 unique values
0 missing
CATS2D_01_LLnumeric16 unique values
0 missing
CATS2D_01_NLnumeric3 unique values
0 missing
CATS2D_02_AAnumeric6 unique values
0 missing
CATS2D_02_ALnumeric12 unique values
0 missing
CATS2D_02_ANnumeric3 unique values
0 missing
CATS2D_02_APnumeric4 unique values
0 missing
CATS2D_02_DAnumeric9 unique values
0 missing
CATS2D_02_DDnumeric2 unique values
0 missing
CATS2D_02_DLnumeric14 unique values
0 missing
CATS2D_02_DNnumeric3 unique values
0 missing
CATS2D_02_DPnumeric2 unique values
0 missing
CATS2D_02_LLnumeric16 unique values
0 missing
CATS2D_02_NLnumeric4 unique values
0 missing
CATS2D_02_PLnumeric2 unique values
0 missing
CATS2D_02_PNnumeric2 unique values
0 missing
CATS2D_02_PPnumeric2 unique values
0 missing
CATS2D_03_AAnumeric6 unique values
0 missing
CATS2D_03_ALnumeric12 unique values
0 missing
CATS2D_03_ANnumeric2 unique values
0 missing
CATS2D_03_APnumeric2 unique values
0 missing
CATS2D_03_DAnumeric11 unique values
0 missing
CATS2D_03_DDnumeric7 unique values
0 missing
CATS2D_03_DLnumeric13 unique values
0 missing
CATS2D_03_DNnumeric3 unique values
0 missing
CATS2D_03_DPnumeric3 unique values
0 missing
CATS2D_03_LLnumeric19 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
27
Number of instances (rows) of the dataset.
NumberOfFeatures
197
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
196
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
PercentageOfNumericFeatures
99.49
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
6.64
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
0.51
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
-1.35
Minimum skewness among attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
1.98
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
5.2
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.04
Minimum standard deviation of attributes of the numeric type.
Quartile1KurtosisOfNumericAtts
-0.63
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
3.43
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
274.85
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
0.53
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
3.55
Mean kurtosis among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
0.12
First quartile of skewness among attributes of the numeric type.
MeanMeansOfNumericAtts
17.07
Mean of means among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.42
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.19
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
0.48
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
7.3
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2MeansOfNumericAtts
3.94
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
1.29
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
11.1
Mean standard deviation of attributes of the numeric type.
Quartile2SkewnessOfNumericAtts
0.89
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
0.7
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.39
Minimum kurtosis among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
27
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-2.74
Minimum of means among attributes of the numeric type.
PercentageOfMissingValues
0
Percentage of missing values.
Quartile3KurtosisOfNumericAtts
3.4
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
281.02
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-CHEMBL1743121
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1743121
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1743121
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1743121
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1743121
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1743121
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1743121
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1743121
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1743121
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1743121
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1743121
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1743121
0 runs - estimation_procedure: 50 times Clustering
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