Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075252

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075252

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: CHEMBL1075252 (TID: 102958), and it has 14 rows and 206 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.

208 features

pXC50 (target)numeric14 unique values
0 missing
molecule_id (row identifier)nominal14 unique values
0 missing
ATSC1enumeric14 unique values
0 missing
ATSC1snumeric14 unique values
0 missing
ATSC2enumeric13 unique values
0 missing
BIC5numeric13 unique values
0 missing
CATS2D_05_NNnumeric2 unique values
0 missing
CATS2D_06_ANnumeric2 unique values
0 missing
CATS2D_06_DNnumeric4 unique values
0 missing
CATS2D_07_AAnumeric2 unique values
0 missing
CATS2D_07_DAnumeric4 unique values
0 missing
CATS2D_07_DDnumeric3 unique values
0 missing
CIC5numeric12 unique values
0 missing
Eig02_AEA.bo.numeric10 unique values
0 missing
Eig02_AEA.ri.numeric8 unique values
0 missing
Eig02_EAnumeric8 unique values
0 missing
Eig02_EA.bo.numeric9 unique values
0 missing
Eig02_EA.ed.numeric8 unique values
0 missing
GATS4pnumeric14 unique values
0 missing
GATS4vnumeric13 unique values
0 missing
MATS2mnumeric14 unique values
0 missing
MATS4inumeric11 unique values
0 missing
MATS4pnumeric11 unique values
0 missing
MATS5snumeric14 unique values
0 missing
MATS6mnumeric14 unique values
0 missing
MATS6pnumeric14 unique values
0 missing
MATS6vnumeric14 unique values
0 missing
MATS7snumeric13 unique values
0 missing
MAXDNnumeric14 unique values
0 missing
MLOGP2numeric14 unique values
0 missing
piPC06numeric10 unique values
0 missing
SdssCnumeric14 unique values
0 missing
SIC5numeric12 unique values
0 missing
SM10_AEA.bo.numeric8 unique values
0 missing
SM10_EA.ed.numeric8 unique values
0 missing
SM11_AEA.dm.numeric8 unique values
0 missing
SM11_EA.ed.numeric7 unique values
0 missing
SM11_EA.ri.numeric8 unique values
0 missing
SM12_AEA.ri.numeric9 unique values
0 missing
SM13_EAnumeric7 unique values
0 missing
SM13_EA.ed.numeric6 unique values
0 missing
SM14_EA.ed.numeric6 unique values
0 missing
SM15_EAnumeric8 unique values
0 missing
SM15_EA.ri.numeric9 unique values
0 missing
SpDiam_EA.ed.numeric6 unique values
0 missing
X1Anumeric5 unique values
0 missing
X5Anumeric8 unique values
0 missing
ATSC6snumeric14 unique values
0 missing
GATS4inumeric14 unique values
0 missing
SpMax4_Bh.s.numeric5 unique values
0 missing
ZM1Kupnumeric13 unique values
0 missing
ZM1MulPernumeric14 unique values
0 missing
ZM1Pernumeric14 unique values
0 missing
ZM1Vnumeric13 unique values
0 missing
Eig12_AEA.bo.numeric8 unique values
0 missing
Eig12_AEA.dm.numeric9 unique values
0 missing
Eig12_EAnumeric6 unique values
0 missing
MATS7vnumeric13 unique values
0 missing
SM06_AEA.dm.numeric6 unique values
0 missing
Eig10_AEA.ri.numeric10 unique values
0 missing
Eig12_AEA.ri.numeric7 unique values
0 missing
Eta_sh_ynumeric9 unique values
0 missing
X2Anumeric5 unique values
0 missing
ATS7snumeric14 unique values
0 missing
Eig12_EA.bo.numeric6 unique values
0 missing
Eig12_EA.dm.numeric5 unique values
0 missing
Eig12_EA.ed.numeric6 unique values
0 missing
Eig12_EA.ri.numeric6 unique values
0 missing
GATS4mnumeric14 unique values
0 missing
GATS5mnumeric14 unique values
0 missing
GATS7enumeric12 unique values
0 missing
GATS7snumeric12 unique values
0 missing
GATS8enumeric9 unique values
0 missing
GATS8mnumeric9 unique values
0 missing
GATS8snumeric9 unique values
0 missing
JGI5numeric7 unique values
0 missing
MATS4vnumeric14 unique values
0 missing
SM07_AEA.ri.numeric6 unique values
0 missing
ATS6snumeric14 unique values
0 missing
ATSC7enumeric14 unique values
0 missing
ATSC7snumeric14 unique values
0 missing
CATS2D_04_DLnumeric3 unique values
0 missing
Hynumeric10 unique values
0 missing
SsOHnumeric14 unique values
0 missing
ALOGPnumeric12 unique values
0 missing
BLTA96numeric14 unique values
0 missing
BLTD48numeric14 unique values
0 missing
BLTF96numeric14 unique values
0 missing
GATS1enumeric14 unique values
0 missing
GATS6mnumeric13 unique values
0 missing
MLOGPnumeric14 unique values
0 missing
Eig10_AEA.bo.numeric11 unique values
0 missing
Eig10_AEA.dm.numeric14 unique values
0 missing
Eig10_EAnumeric7 unique values
0 missing
Eig10_EA.bo.numeric9 unique values
0 missing
Eig10_EA.dm.numeric6 unique values
0 missing
Eig10_EA.ed.numeric7 unique values
0 missing
Eig10_EA.ri.numeric10 unique values
0 missing
GATS5inumeric12 unique values
0 missing
JGI3numeric6 unique values
0 missing
MATS1pnumeric14 unique values
0 missing
MATS1vnumeric14 unique values
0 missing
MATS2enumeric12 unique values
0 missing
MATS7enumeric14 unique values
0 missing
piPC05numeric10 unique values
0 missing
PW4numeric6 unique values
0 missing
SM04_AEA.dm.numeric7 unique values
0 missing
SM05_AEA.ri.numeric7 unique values
0 missing
X0Avnumeric12 unique values
0 missing
MATS4enumeric14 unique values
0 missing
MATS4mnumeric13 unique values
0 missing
Psi_e_Anumeric14 unique values
0 missing
Psi_i_Anumeric14 unique values
0 missing
DELSnumeric14 unique values
0 missing
Psi_i_snumeric13 unique values
0 missing
AACnumeric14 unique values
0 missing
AECCnumeric8 unique values
0 missing
ALOGP2numeric11 unique values
0 missing
AMRnumeric14 unique values
0 missing
AMWnumeric14 unique values
0 missing
ATS1enumeric14 unique values
0 missing
ATS1inumeric14 unique values
0 missing
ATS1mnumeric14 unique values
0 missing
ATS1pnumeric14 unique values
0 missing
ATS1snumeric14 unique values
0 missing
ATS1vnumeric14 unique values
0 missing
ATS2enumeric14 unique values
0 missing
ATS2inumeric14 unique values
0 missing
ATS2mnumeric14 unique values
0 missing
ATS2pnumeric14 unique values
0 missing
ATS2snumeric14 unique values
0 missing
ATS2vnumeric14 unique values
0 missing
ATS3enumeric14 unique values
0 missing
ATS3inumeric14 unique values
0 missing
ATS3mnumeric14 unique values
0 missing
ATS3pnumeric14 unique values
0 missing
ATS3snumeric14 unique values
0 missing
ATS3vnumeric14 unique values
0 missing
ATS4enumeric14 unique values
0 missing
ATS4inumeric13 unique values
0 missing
ATS4mnumeric13 unique values
0 missing
ATS4pnumeric14 unique values
0 missing
ATS4snumeric14 unique values
0 missing
ATS4vnumeric14 unique values
0 missing
ATS5enumeric14 unique values
0 missing
ATS5inumeric13 unique values
0 missing
ATS5mnumeric13 unique values
0 missing
ATS5pnumeric14 unique values
0 missing
ATS5snumeric14 unique values
0 missing
ATS5vnumeric14 unique values
0 missing
ATS6enumeric14 unique values
0 missing
ATS6inumeric13 unique values
0 missing
ATS6mnumeric13 unique values
0 missing
ATS6pnumeric14 unique values
0 missing
ATS6vnumeric14 unique values
0 missing
ATS7enumeric14 unique values
0 missing
ATS7inumeric14 unique values
0 missing
ATS7mnumeric13 unique values
0 missing
ATS7pnumeric14 unique values
0 missing
ATS7vnumeric14 unique values
0 missing
ATS8enumeric11 unique values
0 missing
ATS8inumeric11 unique values
0 missing
ATS8mnumeric11 unique values
0 missing
ATS8pnumeric11 unique values
0 missing
ATS8snumeric11 unique values
0 missing
ATS8vnumeric11 unique values
0 missing
ATSC1inumeric14 unique values
0 missing
ATSC1mnumeric14 unique values
0 missing
ATSC1pnumeric14 unique values
0 missing
ATSC1vnumeric14 unique values
0 missing
ATSC2inumeric14 unique values
0 missing
ATSC2mnumeric14 unique values
0 missing
ATSC2pnumeric14 unique values
0 missing
ATSC2snumeric14 unique values
0 missing
ATSC2vnumeric14 unique values
0 missing
ATSC3enumeric14 unique values
0 missing
ATSC3inumeric14 unique values
0 missing
ATSC3mnumeric14 unique values
0 missing
ATSC3pnumeric14 unique values
0 missing
ATSC3snumeric14 unique values
0 missing
ATSC3vnumeric14 unique values
0 missing
ATSC4enumeric14 unique values
0 missing
ATSC4inumeric13 unique values
0 missing
ATSC4mnumeric14 unique values
0 missing
ATSC4pnumeric14 unique values
0 missing
ATSC4snumeric14 unique values
0 missing
ATSC4vnumeric14 unique values
0 missing
ATSC5enumeric14 unique values
0 missing
ATSC5inumeric13 unique values
0 missing
ATSC5mnumeric14 unique values
0 missing
ATSC5pnumeric14 unique values
0 missing
ATSC5snumeric14 unique values
0 missing
ATSC5vnumeric14 unique values
0 missing
ATSC6enumeric14 unique values
0 missing
ATSC6inumeric13 unique values
0 missing
ATSC6mnumeric14 unique values
0 missing
ATSC6pnumeric14 unique values
0 missing
ATSC6vnumeric14 unique values
0 missing
ATSC7inumeric14 unique values
0 missing
ATSC7mnumeric14 unique values
0 missing
ATSC7pnumeric14 unique values
0 missing
ATSC7vnumeric14 unique values
0 missing
ATSC8enumeric11 unique values
0 missing
ATSC8inumeric11 unique values
0 missing
ATSC8mnumeric12 unique values
0 missing
ATSC8pnumeric12 unique values
0 missing
ATSC8snumeric12 unique values
0 missing
ATSC8vnumeric12 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
14
Number of instances (rows) of the dataset.
NumberOfFeatures
208
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
207
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
MaxSkewnessOfNumericAtts
2.19
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
0.4
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
58.34
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-1.12
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.9
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
0.25
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
0.32
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
13.36
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.58
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.11
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
-0.12
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
-0.68
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
14.86
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
-0.18
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
1.9
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
2.82
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
-0.04
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
0.35
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
13.48
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-3.59
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
312.97
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
0.47
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
99.52
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
4.13
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-3.65
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.48
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-CHEMBL1075252
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075252
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075252
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075252
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075252
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075252
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075252
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075252
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075252
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075252
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075252
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075252
0 runs - estimation_procedure: 50 times Clustering
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