Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293274

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293274

deactivated ARFF Publicly available Visibility: public Uploaded 16-07-2016 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: CHEMBL1293274 (TID: 103707), and it has 224 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)numeric102 unique values
0 missing
molecule_id (row identifier)nominal224 unique values
0 missing
SM04_EA.bo.numeric187 unique values
0 missing
piIDnumeric208 unique values
0 missing
P_VSA_LogP_4numeric113 unique values
0 missing
piPC04numeric188 unique values
0 missing
piPC03numeric174 unique values
0 missing
D.Dtr05numeric116 unique values
0 missing
Eig03_EA.bo.numeric177 unique values
0 missing
SM13_AEA.ri.numeric177 unique values
0 missing
SpMax3_Bh.s.numeric141 unique values
0 missing
nCsp2numeric24 unique values
0 missing
O.numeric94 unique values
0 missing
TPSA.Tot.numeric160 unique values
0 missing
TPSA.NO.numeric156 unique values
0 missing
SpMax4_Bh.s.numeric169 unique values
0 missing
PCDnumeric208 unique values
0 missing
Eig05_EA.bo.numeric190 unique values
0 missing
SM15_AEA.ri.numeric190 unique values
0 missing
Eig06_AEA.ri.numeric195 unique values
0 missing
ZM2Kupnumeric215 unique values
0 missing
Eig05_AEA.bo.numeric191 unique values
0 missing
Eig09_AEA.bo.numeric154 unique values
0 missing
Eig09_EA.bo.numeric156 unique values
0 missing
Xindexnumeric149 unique values
0 missing
SM06_EA.bo.numeric195 unique values
0 missing
Eta_epsi_Anumeric128 unique values
0 missing
Eig07_EA.bo.numeric178 unique values
0 missing
Menumeric70 unique values
0 missing
piPC02numeric125 unique values
0 missing
SM02_EA.bo.numeric125 unique values
0 missing
SM03_AEA.bo.numeric176 unique values
0 missing
SaaOnumeric42 unique values
0 missing
nFuranesnumeric3 unique values
0 missing
SM03_EA.bo.numeric80 unique values
0 missing
Eig08_AEA.bo.numeric167 unique values
0 missing
NaasCnumeric9 unique values
0 missing
SM04_AEA.bo.numeric186 unique values
0 missing
Eig06_EA.ed.numeric202 unique values
0 missing
SM15_AEA.dm.numeric202 unique values
0 missing
SM05_AEA.bo.numeric186 unique values
0 missing
SM05_EA.bo.numeric191 unique values
0 missing
piPC05numeric199 unique values
0 missing
Uinumeric27 unique values
0 missing
P_VSA_s_6numeric140 unique values
0 missing
P_VSA_e_5numeric74 unique values
0 missing
ZM1Pernumeric218 unique values
0 missing
Yindexnumeric182 unique values
0 missing
SpMax2_Bh.s.numeric110 unique values
0 missing
Eig07_EA.ed.numeric198 unique values
0 missing
SM02_AEA.ri.numeric198 unique values
0 missing
NaaOnumeric3 unique values
0 missing
Vindexnumeric125 unique values
0 missing
SpMax4_Bh.m.numeric186 unique values
0 missing
Eig07_AEA.ed.numeric190 unique values
0 missing
nCb.numeric10 unique values
0 missing
SM06_AEA.bo.numeric189 unique values
0 missing
ZM2Pernumeric221 unique values
0 missing
Eig04_EA.bo.numeric196 unique values
0 missing
SM14_AEA.ri.numeric196 unique values
0 missing
Eig06_EA.bo.numeric185 unique values
0 missing
ZM1MulPernumeric218 unique values
0 missing
P_VSA_p_2numeric156 unique values
0 missing
Eig10_EA.ed.numeric167 unique values
0 missing
SM05_AEA.ri.numeric167 unique values
0 missing
SpMAD_EA.bo.numeric158 unique values
0 missing
ATSC1enumeric130 unique values
0 missing
Eig08_EA.bo.numeric167 unique values
0 missing
P_VSA_LogP_6numeric49 unique values
0 missing
Show all 69 features

62 properties

NumberOfInstances
224
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.
PercentageOfNumericFeatures
98.55
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
8.12
Third quartile of means 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.
PercentageOfSymbolicFeatures
1.45
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.41
Minimum skewness among attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.56
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
1.81
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.02
Minimum standard deviation of attributes of the numeric type.
Quartile1KurtosisOfNumericAtts
0.2
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.83
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
159.58
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
2.3
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.
MeanAttributeEntropy
Average entropy of the attributes.
NumberOfBinaryFeatures
0
Number of binary attributes.
Quartile1MutualInformation
First quartile of mutual information between the nominal attributes and the target attribute.
MeanKurtosisOfNumericAtts
1.44
Mean kurtosis among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.99
First quartile of skewness among attributes of the numeric type.
MeanMeansOfNumericAtts
39.29
Mean of means among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.35
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.58
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among 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.
Quartile2KurtosisOfNumericAtts
1.17
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.31
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2MeansOfNumericAtts
4.09
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.
MeanSkewnessOfNumericAtts
-0.21
Mean skewness among 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.
MeanStdDevOfNumericAtts
13.57
Mean standard deviation of attributes of the numeric type.
Quartile2SkewnessOfNumericAtts
-0.33
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinAttributeEntropy
Minimal entropy among attributes.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.52
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.58
Minimum kurtosis among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
9.35
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.09
Minimum of means among attributes of the numeric type.
PercentageOfMissingValues
0
Percentage of missing values.
Quartile3KurtosisOfNumericAtts
1.91
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
570.65
Maximum of means among attributes of the numeric type.
MinMutualInformation
Minimal mutual information between the nominal attributes and the target attribute.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293274
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293274
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293274
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293274
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293274
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293274
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293274
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293274
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293274
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293274
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293274
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293274
0 runs - estimation_procedure: 50 times Clustering
Define a new task