Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5131

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5131

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: CHEMBL5131 (TID: 10445), and it has 277 rows and 67 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.

69 features

pXC50 (target)numeric169 unique values
0 missing
molecule_id (row identifier)nominal277 unique values
0 missing
SpMax2_Bh.v.numeric165 unique values
0 missing
SpMax2_Bh.p.numeric171 unique values
0 missing
SpMin2_Bh.m.numeric135 unique values
0 missing
SpMin2_Bh.e.numeric151 unique values
0 missing
AMRnumeric275 unique values
0 missing
SpMin2_Bh.i.numeric141 unique values
0 missing
O.numeric88 unique values
0 missing
SpMax6_Bh.m.numeric238 unique values
0 missing
ATS1pnumeric252 unique values
0 missing
SpMin5_Bh.v.numeric192 unique values
0 missing
X1vnumeric271 unique values
0 missing
X0vnumeric270 unique values
0 missing
nCarnumeric23 unique values
0 missing
VvdwMGnumeric269 unique values
0 missing
Vxnumeric269 unique values
0 missing
SpMax8_Bh.m.numeric226 unique values
0 missing
SpMax5_Bh.m.numeric222 unique values
0 missing
Eta_alphanumeric225 unique values
0 missing
ATSC8mnumeric274 unique values
0 missing
SpMax4_Bh.e.numeric207 unique values
0 missing
ATS2pnumeric245 unique values
0 missing
nABnumeric18 unique values
0 missing
Spnumeric266 unique values
0 missing
ATS8pnumeric255 unique values
0 missing
SpMin4_Bh.i.numeric189 unique values
0 missing
SpMin5_Bh.e.numeric212 unique values
0 missing
Yindexnumeric219 unique values
0 missing
SpMin4_Bh.v.numeric182 unique values
0 missing
SpMax5_Bh.p.numeric216 unique values
0 missing
SpMax5_Bh.v.numeric225 unique values
0 missing
SpMin4_Bh.e.numeric201 unique values
0 missing
SpMax4_Bh.p.numeric195 unique values
0 missing
SpMax4_Bh.v.numeric211 unique values
0 missing
SpMax4_Bh.i.numeric186 unique values
0 missing
piPC03numeric204 unique values
0 missing
SpMaxA_EA.ri.numeric115 unique values
0 missing
SpMaxA_AEA.ri.numeric140 unique values
0 missing
SpMin5_Bh.i.numeric206 unique values
0 missing
ON0Vnumeric238 unique values
0 missing
SpMax5_Bh.i.numeric211 unique values
0 missing
TIC3numeric273 unique values
0 missing
SpMin3_Bh.e.numeric166 unique values
0 missing
MWnumeric269 unique values
0 missing
SpMin4_Bh.p.numeric189 unique values
0 missing
X1solnumeric258 unique values
0 missing
SpMaxA_AEA.ed.numeric167 unique values
0 missing
ATS1vnumeric247 unique values
0 missing
SAtotnumeric272 unique values
0 missing
SpMax6_Bh.p.numeric206 unique values
0 missing
SpMax2_Bh.e.numeric168 unique values
0 missing
Chi1_EA.ri.numeric272 unique values
0 missing
SNarnumeric184 unique values
0 missing
TIC2numeric274 unique values
0 missing
SpMax5_Bh.e.numeric224 unique values
0 missing
IVDMnumeric219 unique values
0 missing
SpMax4_Bh.m.numeric205 unique values
0 missing
SpMaxA_EAnumeric112 unique values
0 missing
SpMax2_Bh.i.numeric149 unique values
0 missing
SpMaxA_AEA.bo.numeric146 unique values
0 missing
Chi0_EA.ri.numeric270 unique values
0 missing
Psi_i_0numeric272 unique values
0 missing
Psi_e_Anumeric228 unique values
0 missing
Psi_i_Anumeric228 unique values
0 missing
TIC1numeric274 unique values
0 missing
Eig11_AEA.bo.numeric195 unique values
0 missing
Eig11_EA.bo.numeric198 unique values
0 missing
XMODnumeric271 unique values
0 missing
Show all 69 features

62 properties

NumberOfInstances
277
Number of instances (rows) of the dataset.
NumberOfFeatures
69
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
68
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
0.25
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
0.47
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
-0.16
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.7
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
18.57
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
-0.3
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-0.77
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.33
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
6.22
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.1
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
628.01
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
1.13
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
98.55
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
16.2
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.03
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.45
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
1.68
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.04
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.55
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
236.79
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.39
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
6.4
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
1.9
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
0.7
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
49.68
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.89
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.47
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.22
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-CHEMBL5131
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5131
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5131
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5131
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5131
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5131
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5131
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5131
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5131
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5131
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5131
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5131
0 runs - estimation_procedure: 50 times Clustering
Define a new task