Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2273

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2273

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: CHEMBL2273 (TID: 12014), and it has 22 rows and 122 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.

124 features

pXC50 (target)numeric20 unique values
0 missing
molecule_id (row identifier)nominal22 unique values
0 missing
C.038numeric2 unique values
0 missing
F.081numeric2 unique values
0 missing
GATS2snumeric21 unique values
0 missing
MATS2snumeric22 unique values
0 missing
nCH2RXnumeric2 unique values
0 missing
nFnumeric2 unique values
0 missing
nRCOnumeric2 unique values
0 missing
NsFnumeric2 unique values
0 missing
P_VSA_e_6numeric2 unique values
0 missing
SM05_EA.bo.numeric19 unique values
0 missing
SpMAD_AEA.bo.numeric19 unique values
0 missing
SpMax1_Bh.e.numeric21 unique values
0 missing
SpMax1_Bh.i.numeric22 unique values
0 missing
SpMax1_Bh.p.numeric19 unique values
0 missing
SpMax1_Bh.s.numeric9 unique values
0 missing
SsFnumeric5 unique values
0 missing
SssCH2numeric22 unique values
0 missing
X.numeric6 unique values
0 missing
GATS2inumeric21 unique values
0 missing
GATS2vnumeric21 unique values
0 missing
MATS2inumeric20 unique values
0 missing
MATS2pnumeric22 unique values
0 missing
SM06_EA.bo.numeric19 unique values
0 missing
SM07_EA.bo.numeric20 unique values
0 missing
SM08_EA.bo.numeric20 unique values
0 missing
SM09_EA.bo.numeric20 unique values
0 missing
SpDiam_AEA.bo.numeric18 unique values
0 missing
SpMax1_Bh.v.numeric19 unique values
0 missing
GATS4inumeric21 unique values
0 missing
DELSnumeric22 unique values
0 missing
Eig01_EA.ed.numeric17 unique values
0 missing
nXnumeric3 unique values
0 missing
SM10_AEA.dm.numeric17 unique values
0 missing
SpMax_EA.ed.numeric17 unique values
0 missing
SsssCHnumeric19 unique values
0 missing
X5Anumeric15 unique values
0 missing
CATS2D_05_LLnumeric10 unique values
0 missing
MATS6mnumeric22 unique values
0 missing
Menumeric18 unique values
0 missing
O.numeric19 unique values
0 missing
BIC1numeric22 unique values
0 missing
SIC1numeric21 unique values
0 missing
CATS2D_02_ALnumeric7 unique values
0 missing
GATS8snumeric22 unique values
0 missing
MATS6inumeric20 unique values
0 missing
GATS6inumeric22 unique values
0 missing
GATS6pnumeric21 unique values
0 missing
GATS8enumeric22 unique values
0 missing
ATSC5snumeric22 unique values
0 missing
P_VSA_LogP_6numeric6 unique values
0 missing
AACnumeric22 unique values
0 missing
AECCnumeric20 unique values
0 missing
ALOGPnumeric21 unique values
0 missing
ALOGP2numeric22 unique values
0 missing
AMRnumeric22 unique values
0 missing
AMWnumeric22 unique values
0 missing
ARRnumeric20 unique values
0 missing
ATS1enumeric22 unique values
0 missing
ATS1inumeric22 unique values
0 missing
ATS1mnumeric22 unique values
0 missing
ATS1pnumeric22 unique values
0 missing
ATS1snumeric21 unique values
0 missing
ATS1vnumeric22 unique values
0 missing
ATS2enumeric22 unique values
0 missing
ATS2inumeric22 unique values
0 missing
ATS2mnumeric22 unique values
0 missing
ATS2pnumeric21 unique values
0 missing
ATS2snumeric22 unique values
0 missing
ATS2vnumeric22 unique values
0 missing
ATS3enumeric22 unique values
0 missing
ATS3inumeric22 unique values
0 missing
ATS3mnumeric22 unique values
0 missing
ATS3pnumeric22 unique values
0 missing
ATS3snumeric22 unique values
0 missing
ATS3vnumeric21 unique values
0 missing
ATS4enumeric22 unique values
0 missing
ATS4inumeric22 unique values
0 missing
ATS4mnumeric22 unique values
0 missing
ATS4pnumeric22 unique values
0 missing
ATS4snumeric22 unique values
0 missing
ATS4vnumeric22 unique values
0 missing
ATS5enumeric21 unique values
0 missing
ATS5inumeric22 unique values
0 missing
ATS5mnumeric22 unique values
0 missing
ATS5pnumeric22 unique values
0 missing
ATS5snumeric22 unique values
0 missing
ATS5vnumeric21 unique values
0 missing
ATS6enumeric22 unique values
0 missing
ATS6inumeric22 unique values
0 missing
ATS6mnumeric21 unique values
0 missing
ATS6pnumeric22 unique values
0 missing
ATS6snumeric22 unique values
0 missing
ATS6vnumeric22 unique values
0 missing
ATS7enumeric22 unique values
0 missing
ATS7inumeric21 unique values
0 missing
ATS7mnumeric22 unique values
0 missing
ATS7pnumeric22 unique values
0 missing
ATS7snumeric22 unique values
0 missing
ATS7vnumeric22 unique values
0 missing
ATS8enumeric22 unique values
0 missing
ATS8inumeric22 unique values
0 missing
ATS8mnumeric22 unique values
0 missing
ATS8pnumeric22 unique values
0 missing
ATS8snumeric22 unique values
0 missing
ATS8vnumeric22 unique values
0 missing
ATSC1enumeric22 unique values
0 missing
ATSC1inumeric22 unique values
0 missing
ATSC1mnumeric22 unique values
0 missing
ATSC1pnumeric22 unique values
0 missing
ATSC1snumeric22 unique values
0 missing
ATSC1vnumeric22 unique values
0 missing
ATSC2enumeric21 unique values
0 missing
ATSC2inumeric22 unique values
0 missing
ATSC2mnumeric22 unique values
0 missing
ATSC2pnumeric22 unique values
0 missing
ATSC2snumeric22 unique values
0 missing
ATSC2vnumeric22 unique values
0 missing
ATSC3enumeric22 unique values
0 missing
ATSC3inumeric22 unique values
0 missing
ATSC3mnumeric22 unique values
0 missing
ATSC3pnumeric22 unique values
0 missing
ATSC3snumeric22 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
22
Number of instances (rows) of the dataset.
NumberOfFeatures
124
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
123
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
5.64
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
1.25
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
0.55
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.08
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
4.28
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
0.43
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.61
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.56
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
17.51
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-2.9
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
241.58
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
2.89
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
99.19
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
6.2
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.75
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.81
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
4
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
1.23
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
154.17
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
0.06
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.02
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
1.18
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
2.14
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
10.05
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.17
First quartile of skewness among 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.
Quartile1StdDevOfNumericAtts
0.38
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-CHEMBL2273
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2273
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2273
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2273
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2273
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2273
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2273
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2273
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2273
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2273
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2273
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2273
0 runs - estimation_procedure: 50 times Clustering
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