Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3809

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3809

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: CHEMBL3809 (TID: 12275), and it has 13 rows and 221 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.

223 features

pXC50 (target)numeric12 unique values
0 missing
molecule_id (row identifier)nominal13 unique values
0 missing
AECCnumeric11 unique values
0 missing
GATS1snumeric11 unique values
0 missing
GATS6mnumeric12 unique values
0 missing
GATS6vnumeric13 unique values
0 missing
GATS8enumeric13 unique values
0 missing
MATS6vnumeric13 unique values
0 missing
MATS7inumeric13 unique values
0 missing
MATS7snumeric13 unique values
0 missing
SpMAD_AEA.ri.numeric12 unique values
0 missing
SpMax5_Bh.m.numeric12 unique values
0 missing
SpMax5_Bh.v.numeric12 unique values
0 missing
SpMin3_Bh.e.numeric11 unique values
0 missing
SpMin3_Bh.v.numeric12 unique values
0 missing
ATSC1snumeric12 unique values
0 missing
ATSC5snumeric13 unique values
0 missing
Chi0_EA.dm.numeric11 unique values
0 missing
GATS1pnumeric12 unique values
0 missing
GATS3enumeric12 unique values
0 missing
GATS6snumeric13 unique values
0 missing
MATS6snumeric13 unique values
0 missing
SpMAD_EA.ri.numeric11 unique values
0 missing
SpMAD_AEA.bo.numeric10 unique values
0 missing
DLS_consnumeric7 unique values
0 missing
MATS1inumeric12 unique values
0 missing
MATS1pnumeric12 unique values
0 missing
MATS6pnumeric13 unique values
0 missing
P_VSA_LogP_3numeric8 unique values
0 missing
MATS6mnumeric13 unique values
0 missing
CATS2D_07_DLnumeric6 unique values
0 missing
CATS2D_07_PLnumeric6 unique values
0 missing
CATS2D_08_DLnumeric6 unique values
0 missing
CATS2D_08_PLnumeric6 unique values
0 missing
GATS8vnumeric13 unique values
0 missing
IC2numeric11 unique values
0 missing
Eig02_AEA.dm.numeric13 unique values
0 missing
Chi1_EA.dm.numeric11 unique values
0 missing
DLS_01numeric2 unique values
0 missing
GATS3inumeric12 unique values
0 missing
GATS3pnumeric12 unique values
0 missing
GATS3vnumeric12 unique values
0 missing
GATS4vnumeric13 unique values
0 missing
GATS6enumeric13 unique values
0 missing
GATS6pnumeric13 unique values
0 missing
GATS8snumeric13 unique values
0 missing
IC1numeric12 unique values
0 missing
Inflammat.80numeric2 unique values
0 missing
MATS3inumeric12 unique values
0 missing
MATS4vnumeric13 unique values
0 missing
MATS8enumeric13 unique values
0 missing
P_VSA_MR_5numeric9 unique values
0 missing
SpMAD_EAnumeric10 unique values
0 missing
SpMAD_EA.dm.numeric11 unique values
0 missing
ATSC4snumeric13 unique values
0 missing
MATS3pnumeric11 unique values
0 missing
SpMin1_Bh.s.numeric9 unique values
0 missing
SsNH2numeric13 unique values
0 missing
GATS7vnumeric13 unique values
0 missing
Eig01_AEA.dm.numeric11 unique values
0 missing
GATS8pnumeric10 unique values
0 missing
SpDiam_AEA.dm.numeric11 unique values
0 missing
SpMax_AEA.dm.numeric11 unique values
0 missing
AACnumeric12 unique values
0 missing
ALOGPnumeric12 unique values
0 missing
ALOGP2numeric12 unique values
0 missing
AMRnumeric12 unique values
0 missing
AMWnumeric12 unique values
0 missing
ARRnumeric9 unique values
0 missing
ATS1enumeric12 unique values
0 missing
ATS1inumeric11 unique values
0 missing
ATS1mnumeric12 unique values
0 missing
ATS1pnumeric12 unique values
0 missing
ATS1snumeric11 unique values
0 missing
ATS1vnumeric12 unique values
0 missing
ATS2enumeric12 unique values
0 missing
ATS2inumeric11 unique values
0 missing
ATS2mnumeric12 unique values
0 missing
ATS2pnumeric12 unique values
0 missing
ATS2snumeric12 unique values
0 missing
ATS2vnumeric12 unique values
0 missing
ATS3enumeric12 unique values
0 missing
ATS3inumeric12 unique values
0 missing
ATS3mnumeric12 unique values
0 missing
ATS3pnumeric12 unique values
0 missing
ATS3snumeric13 unique values
0 missing
ATS3vnumeric12 unique values
0 missing
ATS4enumeric12 unique values
0 missing
ATS4inumeric13 unique values
0 missing
ATS4mnumeric13 unique values
0 missing
ATS4pnumeric13 unique values
0 missing
ATS4snumeric13 unique values
0 missing
ATS4vnumeric13 unique values
0 missing
ATS5enumeric13 unique values
0 missing
ATS5inumeric13 unique values
0 missing
ATS5mnumeric13 unique values
0 missing
ATS5pnumeric13 unique values
0 missing
ATS5snumeric13 unique values
0 missing
ATS5vnumeric13 unique values
0 missing
ATS6enumeric13 unique values
0 missing
ATS6inumeric13 unique values
0 missing
ATS6mnumeric13 unique values
0 missing
ATS6pnumeric13 unique values
0 missing
ATS6snumeric13 unique values
0 missing
ATS6vnumeric13 unique values
0 missing
ATS7enumeric13 unique values
0 missing
ATS7inumeric13 unique values
0 missing
ATS7mnumeric13 unique values
0 missing
ATS7pnumeric13 unique values
0 missing
ATS7snumeric13 unique values
0 missing
ATS7vnumeric13 unique values
0 missing
ATS8enumeric13 unique values
0 missing
ATS8inumeric13 unique values
0 missing
ATS8mnumeric13 unique values
0 missing
ATS8pnumeric13 unique values
0 missing
ATS8snumeric13 unique values
0 missing
ATS8vnumeric13 unique values
0 missing
ATSC1enumeric11 unique values
0 missing
ATSC1inumeric12 unique values
0 missing
ATSC1mnumeric12 unique values
0 missing
ATSC1pnumeric12 unique values
0 missing
ATSC1vnumeric12 unique values
0 missing
ATSC2enumeric11 unique values
0 missing
ATSC2inumeric12 unique values
0 missing
ATSC2mnumeric12 unique values
0 missing
ATSC2pnumeric12 unique values
0 missing
ATSC2snumeric12 unique values
0 missing
ATSC2vnumeric12 unique values
0 missing
ATSC3enumeric12 unique values
0 missing
ATSC3inumeric12 unique values
0 missing
ATSC3mnumeric12 unique values
0 missing
ATSC3pnumeric12 unique values
0 missing
ATSC3snumeric13 unique values
0 missing
ATSC3vnumeric12 unique values
0 missing
ATSC4enumeric12 unique values
0 missing
ATSC4inumeric12 unique values
0 missing
ATSC4mnumeric13 unique values
0 missing
ATSC4pnumeric13 unique values
0 missing
ATSC4vnumeric12 unique values
0 missing
ATSC5enumeric12 unique values
0 missing
ATSC5inumeric13 unique values
0 missing
ATSC5mnumeric13 unique values
0 missing
ATSC5pnumeric13 unique values
0 missing
ATSC5vnumeric13 unique values
0 missing
ATSC6enumeric13 unique values
0 missing
ATSC6inumeric13 unique values
0 missing
ATSC6mnumeric13 unique values
0 missing
ATSC6pnumeric13 unique values
0 missing
ATSC6snumeric13 unique values
0 missing
ATSC6vnumeric13 unique values
0 missing
ATSC7enumeric12 unique values
0 missing
ATSC7inumeric13 unique values
0 missing
ATSC7mnumeric13 unique values
0 missing
ATSC7pnumeric13 unique values
0 missing
ATSC7snumeric13 unique values
0 missing
ATSC7vnumeric13 unique values
0 missing
ATSC8enumeric13 unique values
0 missing
ATSC8inumeric13 unique values
0 missing
ATSC8mnumeric13 unique values
0 missing
ATSC8pnumeric13 unique values
0 missing
ATSC8snumeric13 unique values
0 missing
ATSC8vnumeric13 unique values
0 missing
BACnumeric8 unique values
0 missing
BBInumeric9 unique values
0 missing
BIC0numeric12 unique values
0 missing
BIC1numeric12 unique values
0 missing
BIC2numeric11 unique values
0 missing
BIC3numeric11 unique values
0 missing
BIC4numeric11 unique values
0 missing
BIC5numeric11 unique values
0 missing
BIDnumeric10 unique values
0 missing
BLInumeric12 unique values
0 missing
BLTA96numeric12 unique values
0 missing
BLTD48numeric12 unique values
0 missing
BLTF96numeric12 unique values
0 missing
C.numeric11 unique values
0 missing
C.001numeric3 unique values
0 missing
C.002numeric3 unique values
0 missing
C.005numeric3 unique values
0 missing
C.006numeric5 unique values
0 missing
C.008numeric3 unique values
0 missing
C.024numeric6 unique values
0 missing
C.025numeric3 unique values
0 missing
C.026numeric2 unique values
0 missing
C.027numeric2 unique values
0 missing
C.028numeric2 unique values
0 missing
C.029numeric2 unique values
0 missing
C.031numeric2 unique values
0 missing
C.039numeric2 unique values
0 missing
C.040numeric2 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_LLnumeric7 unique values
0 missing
CATS2D_02_AAnumeric2 unique values
0 missing
CATS2D_02_ALnumeric5 unique values
0 missing
CATS2D_02_APnumeric2 unique values
0 missing
CATS2D_02_DAnumeric3 unique values
0 missing
CATS2D_02_DLnumeric2 unique values
0 missing
CATS2D_02_LLnumeric7 unique values
0 missing
CATS2D_03_AAnumeric3 unique values
0 missing
CATS2D_03_ALnumeric7 unique values
0 missing
CATS2D_03_APnumeric2 unique values
0 missing
CATS2D_03_DAnumeric4 unique values
0 missing
CATS2D_03_DDnumeric3 unique values
0 missing
CATS2D_03_DLnumeric3 unique values
0 missing
CATS2D_03_DPnumeric2 unique values
0 missing
CATS2D_03_LLnumeric6 unique values
0 missing
CATS2D_04_AAnumeric3 unique values
0 missing
CATS2D_04_ALnumeric8 unique values
0 missing
CATS2D_04_APnumeric3 unique values
0 missing
CATS2D_04_DAnumeric2 unique values
0 missing
CATS2D_04_DDnumeric4 unique values
0 missing
CATS2D_04_DLnumeric3 unique values
0 missing
CATS2D_04_DPnumeric3 unique values
0 missing
CATS2D_04_LLnumeric3 unique values
0 missing
CATS2D_04_PPnumeric2 unique values
0 missing
CATS2D_05_AAnumeric2 unique values
0 missing
CATS2D_05_ALnumeric9 unique values
0 missing
CATS2D_05_APnumeric2 unique values
0 missing
CATS2D_05_DAnumeric2 unique values
0 missing
CATS2D_05_DDnumeric3 unique values
0 missing
CATS2D_05_DLnumeric4 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
13
Number of instances (rows) of the dataset.
NumberOfFeatures
223
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
222
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
17.15
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
-0.56
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
0.47
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
2.62
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
1.83
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
0.34
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-2.36
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.43
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
13
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-3.79
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
106.06
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
0.45
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
99.55
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
4.86
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.77
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.45
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
3.61
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.02
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.89
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
41.22
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.96
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.56
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
0.82
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
0.29
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
5.63
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.01
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.42
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-CHEMBL3809
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3809
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3809
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3809
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3809
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3809
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3809
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3809
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3809
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3809
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3809
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3809
0 runs - estimation_procedure: 50 times Clustering
Define a new task