Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6052

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6052

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: CHEMBL6052 (TID: 102393), and it has 11 rows and 169 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.

171 features

pXC50 (target)numeric11 unique values
0 missing
molecule_id (row identifier)nominal11 unique values
0 missing
AACnumeric10 unique values
0 missing
ATS1mnumeric10 unique values
0 missing
ATS2mnumeric10 unique values
0 missing
ATSC2enumeric10 unique values
0 missing
ATSC4enumeric11 unique values
0 missing
ATSC5enumeric11 unique values
0 missing
Chi0_EA.ri.numeric9 unique values
0 missing
Chi1_EA.ri.numeric10 unique values
0 missing
Eig02_EA.dm.numeric5 unique values
0 missing
Eig05_AEA.dm.numeric10 unique values
0 missing
Eig07_AEA.dm.numeric10 unique values
0 missing
Eig10_AEA.dm.numeric10 unique values
0 missing
Eig12_EA.ri.numeric9 unique values
0 missing
Eig14_EA.ri.numeric10 unique values
0 missing
Eig15_EA.ri.numeric9 unique values
0 missing
GATS8inumeric11 unique values
0 missing
GATS8snumeric11 unique values
0 missing
IC0numeric10 unique values
0 missing
MATS8snumeric11 unique values
0 missing
ZM1Madnumeric9 unique values
0 missing
ZM2Kupnumeric10 unique values
0 missing
ZM2Madnumeric9 unique values
0 missing
ZM2MulPernumeric11 unique values
0 missing
ZM2Pernumeric11 unique values
0 missing
ZM2Vnumeric10 unique values
0 missing
GATS8enumeric11 unique values
0 missing
MATS6mnumeric11 unique values
0 missing
MATS7mnumeric11 unique values
0 missing
SpAD_AEA.dm.numeric10 unique values
0 missing
CATS2D_04_ALnumeric6 unique values
0 missing
GMTIVnumeric11 unique values
0 missing
O.numeric10 unique values
0 missing
SMTIVnumeric11 unique values
0 missing
SpMAD_AEA.dm.numeric10 unique values
0 missing
ATS1snumeric10 unique values
0 missing
ATS2snumeric10 unique values
0 missing
ATS7snumeric11 unique values
0 missing
ATSC1enumeric10 unique values
0 missing
ATSC3enumeric10 unique values
0 missing
ATSC6enumeric11 unique values
0 missing
ATSC6snumeric11 unique values
0 missing
ATSC7enumeric11 unique values
0 missing
ATSC7snumeric11 unique values
0 missing
CATS2D_02_AAnumeric3 unique values
0 missing
CATS2D_03_ALnumeric7 unique values
0 missing
CATS2D_07_DDnumeric3 unique values
0 missing
DELSnumeric11 unique values
0 missing
Dznumeric9 unique values
0 missing
Eig02_AEA.dm.numeric9 unique values
0 missing
Eig12_AEA.dm.numeric9 unique values
0 missing
Eta_alpha_Anumeric8 unique values
0 missing
Eta_epsi_Anumeric10 unique values
0 missing
Eta_sh_ynumeric9 unique values
0 missing
GATS1mnumeric9 unique values
0 missing
GATS2mnumeric10 unique values
0 missing
GATS5pnumeric11 unique values
0 missing
GATS6mnumeric10 unique values
0 missing
GATS7inumeric11 unique values
0 missing
MATS1enumeric10 unique values
0 missing
MATS5pnumeric11 unique values
0 missing
MATS8enumeric11 unique values
0 missing
Menumeric9 unique values
0 missing
Psi_i_snumeric9 unique values
0 missing
P_VSA_s_6numeric8 unique values
0 missing
SaaaCnumeric11 unique values
0 missing
SpDiam_AEA.ri.numeric10 unique values
0 missing
SpMax3_Bh.s.numeric9 unique values
0 missing
SpMax5_Bh.s.numeric10 unique values
0 missing
SpMax6_Bh.s.numeric9 unique values
0 missing
XMODnumeric9 unique values
0 missing
ZM1Kupnumeric10 unique values
0 missing
ZM1MulPernumeric11 unique values
0 missing
ZM1Pernumeric11 unique values
0 missing
ZM1Vnumeric10 unique values
0 missing
Eta_Fnumeric11 unique values
0 missing
Eta_FLnumeric10 unique values
0 missing
MATS6inumeric11 unique values
0 missing
SpMax4_Bh.s.numeric9 unique values
0 missing
SpMax7_Bh.s.numeric11 unique values
0 missing
SpMax8_Bh.s.numeric9 unique values
0 missing
AECCnumeric8 unique values
0 missing
ALOGPnumeric10 unique values
0 missing
ALOGP2numeric10 unique values
0 missing
AMRnumeric10 unique values
0 missing
AMWnumeric10 unique values
0 missing
ARRnumeric6 unique values
0 missing
ATS1enumeric10 unique values
0 missing
ATS1inumeric10 unique values
0 missing
ATS1pnumeric10 unique values
0 missing
ATS1vnumeric10 unique values
0 missing
ATS2enumeric10 unique values
0 missing
ATS2inumeric10 unique values
0 missing
ATS2pnumeric10 unique values
0 missing
ATS2vnumeric10 unique values
0 missing
ATS3enumeric10 unique values
0 missing
ATS3inumeric9 unique values
0 missing
ATS3mnumeric10 unique values
0 missing
ATS3pnumeric10 unique values
0 missing
ATS3snumeric11 unique values
0 missing
ATS3vnumeric10 unique values
0 missing
ATS4enumeric10 unique values
0 missing
ATS4inumeric11 unique values
0 missing
ATS4mnumeric10 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
ATS6enumeric10 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
ATS7enumeric11 unique values
0 missing
ATS7inumeric11 unique values
0 missing
ATS7mnumeric10 unique values
0 missing
ATS7pnumeric11 unique values
0 missing
ATS7vnumeric11 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
ATSC1inumeric10 unique values
0 missing
ATSC1mnumeric10 unique values
0 missing
ATSC1pnumeric10 unique values
0 missing
ATSC1snumeric10 unique values
0 missing
ATSC1vnumeric10 unique values
0 missing
ATSC2inumeric10 unique values
0 missing
ATSC2mnumeric10 unique values
0 missing
ATSC2pnumeric10 unique values
0 missing
ATSC2snumeric11 unique values
0 missing
ATSC2vnumeric10 unique values
0 missing
ATSC3inumeric10 unique values
0 missing
ATSC3mnumeric10 unique values
0 missing
ATSC3pnumeric10 unique values
0 missing
ATSC3snumeric11 unique values
0 missing
ATSC3vnumeric10 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
ATSC5snumeric11 unique values
0 missing
ATSC5vnumeric11 unique values
0 missing
ATSC6inumeric11 unique values
0 missing
ATSC6mnumeric11 unique values
0 missing
ATSC6pnumeric11 unique values
0 missing
ATSC6vnumeric11 unique values
0 missing
ATSC7inumeric11 unique values
0 missing
ATSC7mnumeric11 unique values
0 missing
ATSC7pnumeric11 unique values
0 missing
ATSC7vnumeric11 unique values
0 missing
ATSC8enumeric11 unique values
0 missing
ATSC8inumeric11 unique values
0 missing
ATSC8mnumeric11 unique values
0 missing
ATSC8pnumeric11 unique values
0 missing
ATSC8snumeric11 unique values
0 missing
ATSC8vnumeric11 unique values
0 missing
BACnumeric7 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
11
Number of instances (rows) of the dataset.
NumberOfFeatures
171
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
170
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
MaxSkewnessOfNumericAtts
2.14
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
0.92
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
24588.32
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-1.61
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
3.29
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
1.14
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
-0.5
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
323.57
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
0.43
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.25
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.77
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
-1.06
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
15.55
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
0.64
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.37
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
226.31
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
0.65
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-2.16
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.46
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
7
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.45
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
32268.45
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
-0.1
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
99.42
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
8.49
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.32
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.58
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-CHEMBL6052
1 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6052
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6052
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6052
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6052
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6052
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6052
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6052
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6052
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6052
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6052
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6052
0 runs - estimation_procedure: 50 times Clustering
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