Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL241

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL241

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: CHEMBL241 (TID: 170), and it has 285 rows and 65 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.

67 features

pXC50 (target)numeric215 unique values
0 missing
molecule_id (row identifier)nominal285 unique values
0 missing
nDBnumeric7 unique values
0 missing
NdssCnumeric7 unique values
0 missing
ATSC7pnumeric277 unique values
0 missing
SpMax4_Bh.m.numeric208 unique values
0 missing
SpMin4_Bh.m.numeric161 unique values
0 missing
ATSC6pnumeric274 unique values
0 missing
Eta_betaS_Anumeric78 unique values
0 missing
Eig05_EA.dm.numeric19 unique values
0 missing
SpMin2_Bh.s.numeric140 unique values
0 missing
SpMax4_Bh.i.numeric173 unique values
0 missing
SpMax2_Bh.p.numeric142 unique values
0 missing
SdssCnumeric176 unique values
0 missing
ATSC2pnumeric248 unique values
0 missing
MATS6snumeric181 unique values
0 missing
MATS6enumeric216 unique values
0 missing
C.038numeric2 unique values
0 missing
Eig04_EA.bo.numeric163 unique values
0 missing
SM14_AEA.ri.numeric163 unique values
0 missing
CATS2D_07_DDnumeric3 unique values
0 missing
NRSnumeric5 unique values
0 missing
Eig02_EA.ri.numeric189 unique values
0 missing
LLS_01numeric5 unique values
0 missing
Eig10_AEA.ri.numeric205 unique values
0 missing
Eig10_EA.ri.numeric197 unique values
0 missing
Eig11_EA.bo.numeric168 unique values
0 missing
Eig05_EA.ri.numeric207 unique values
0 missing
IDEnumeric188 unique values
0 missing
SssOnumeric191 unique values
0 missing
ICRnumeric165 unique values
0 missing
AECCnumeric183 unique values
0 missing
HVcpxnumeric182 unique values
0 missing
ATSC5pnumeric276 unique values
0 missing
MSDnumeric204 unique values
0 missing
S2Knumeric223 unique values
0 missing
Eig10_AEA.ed.numeric160 unique values
0 missing
CSInumeric187 unique values
0 missing
ATS6pnumeric241 unique values
0 missing
ATS5pnumeric233 unique values
0 missing
SpMax8_Bh.m.numeric171 unique values
0 missing
ECCnumeric156 unique values
0 missing
Uindexnumeric208 unique values
0 missing
nPyrrolidinesnumeric2 unique values
0 missing
ATS6enumeric246 unique values
0 missing
UNIPnumeric115 unique values
0 missing
Yindexnumeric173 unique values
0 missing
ATSC6vnumeric277 unique values
0 missing
RFDnumeric22 unique values
0 missing
C.030numeric2 unique values
0 missing
ATS2pnumeric212 unique values
0 missing
ATS5vnumeric237 unique values
0 missing
P_VSA_i_2numeric239 unique values
0 missing
ATS6inumeric240 unique values
0 missing
Vindexnumeric120 unique values
0 missing
CATS2D_04_LLnumeric22 unique values
0 missing
SMTInumeric208 unique values
0 missing
CATS2D_05_LLnumeric25 unique values
0 missing
SAdonnumeric25 unique values
0 missing
NNRSnumeric9 unique values
0 missing
RCInumeric23 unique values
0 missing
nRCOnumeric2 unique values
0 missing
ATS7inumeric249 unique values
0 missing
Eig10_AEA.dm.numeric168 unique values
0 missing
Eig11_AEA.dm.numeric159 unique values
0 missing
Xindexnumeric137 unique values
0 missing
Eig04_AEA.ri.numeric205 unique values
0 missing
Show all 67 features

62 properties

NumberOfInstances
285
Number of instances (rows) of the dataset.
NumberOfFeatures
67
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
66
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
MeanAttributeEntropy
Average entropy of the attributes.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
0.87
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
0.37
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
183.8
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.2
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.19
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.24
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
0.04
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.24
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
0.34
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.23
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.
MeanStdDevOfNumericAtts
121.15
Mean standard deviation of 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.
MinAttributeEntropy
Minimal entropy among attributes.
Quartile2SkewnessOfNumericAtts
0.17
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinKurtosisOfNumericAtts
-1.18
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.34
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
4.71
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.03
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
10611.6
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
0.93
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
98.51
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
6.96
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.05
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.49
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
2.41
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.03
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.74
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
7336.85
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.66
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.86
Third quartile of standard deviation of attributes of the numeric type.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL241
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL241
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL241
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL241
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL241
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL241
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL241
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL241
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL241
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL241
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL241
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL241
0 runs - estimation_procedure: 50 times Clustering
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