Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293286

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293286

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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: CHEMBL1293286 (TID: 103719), and it has 1408 rows and 43 features (not including molecule IDs and class feature: molecule_id and pXC50). The features represent Basic Molecular Descriptors which were generated from SMILES strings. Missing value imputation was applied to this dataset (By choosing the Median).

45 features

pXC50 (target)numeric269 unique values
0 missing
nFnumeric8 unique values
0 missing
nDBnumeric10 unique values
0 missing
nHnumeric37 unique values
0 missing
nHetnumeric17 unique values
0 missing
nHMnumeric8 unique values
0 missing
nInumeric1 unique values
0 missing
nNnumeric10 unique values
0 missing
nOnumeric9 unique values
0 missing
nPnumeric3 unique values
0 missing
nSnumeric6 unique values
0 missing
nSKnumeric35 unique values
0 missing
nTBnumeric4 unique values
0 missing
nXnumeric9 unique values
0 missing
O.numeric132 unique values
0 missing
RBFnumeric163 unique values
0 missing
RBNnumeric14 unique values
0 missing
SCBOnumeric89 unique values
0 missing
Senumeric1235 unique values
0 missing
Sinumeric1232 unique values
0 missing
Spnumeric1152 unique values
0 missing
Svnumeric1242 unique values
0 missing
X.numeric73 unique values
0 missing
nATnumeric61 unique values
0 missing
AMWnumeric1051 unique values
0 missing
C.numeric186 unique values
0 missing
H.numeric225 unique values
0 missing
Menumeric102 unique values
0 missing
Minumeric82 unique values
0 missing
Mpnumeric194 unique values
0 missing
Mvnumeric207 unique values
0 missing
MWnumeric1217 unique values
0 missing
N.numeric144 unique values
0 missing
nABnumeric20 unique values
0 missing
molecule_id (row identifier)nominal1408 unique values
0 missing
nBnumeric1 unique values
0 missing
nBMnumeric31 unique values
0 missing
nBOnumeric40 unique values
0 missing
nBRnumeric3 unique values
0 missing
nBTnumeric64 unique values
0 missing
nCnumeric30 unique values
0 missing
nCLnumeric7 unique values
0 missing
nCspnumeric5 unique values
0 missing
nCsp2numeric26 unique values
0 missing
nCsp3numeric21 unique values
0 missing
Show all 45 features

62 properties

NumberOfInstances
1408
NumberOfFeatures
45
NumberOfClasses
0
NumberOfMissingValues
0
NumberOfInstancesWithMissingValues
0
NumberOfNumericFeatures
44
NumberOfSymbolicFeatures
1
Quartile1MutualInformation
PercentageOfBinaryFeatures
0
PercentageOfInstancesWithMissingValues
0
PercentageOfMissingValues
0
PercentageOfNumericFeatures
97.78
PercentageOfSymbolicFeatures
2.22
Quartile1AttributeEntropy
Quartile1KurtosisOfNumericAtts
0.81
Quartile1MeansOfNumericAtts
0.67
StdvNominalAttDistinctValues
Quartile1SkewnessOfNumericAtts
0.41
Quartile1StdDevOfNumericAtts
0.27
Quartile2AttributeEntropy
Quartile2KurtosisOfNumericAtts
3.11
Quartile2MeansOfNumericAtts
4.34
Quartile2MutualInformation
Quartile2SkewnessOfNumericAtts
0.84
Quartile2StdDevOfNumericAtts
2.37
Quartile3AttributeEntropy
Quartile3KurtosisOfNumericAtts
8.45
Quartile3MeansOfNumericAtts
24.91
Quartile3MutualInformation
Quartile3SkewnessOfNumericAtts
1.4
Quartile3StdDevOfNumericAtts
5.82
AutoCorrelation
0.82
MeanMeansOfNumericAtts
19.59
ClassEntropy
Dimensionality
0.03
EquivalentNumberOfAtts
MajorityClassPercentage
MajorityClassSize
MaxAttributeEntropy
MaxKurtosisOfNumericAtts
204.35
MaxMeansOfNumericAtts
342.83
MaxMutualInformation
MaxNominalAttDistinctValues
MaxSkewnessOfNumericAtts
13.51
MaxStdDevOfNumericAtts
78.46
MeanAttributeEntropy
MeanKurtosisOfNumericAtts
13.91
NumberOfBinaryFeatures
0
MeanMutualInformation
MeanNoiseToSignalRatio
MeanNominalAttDistinctValues
MeanSkewnessOfNumericAtts
1.76
MeanStdDevOfNumericAtts
4.97
MinAttributeEntropy
MinKurtosisOfNumericAtts
-0.18
MinMeansOfNumericAtts
0
MinMutualInformation
MinNominalAttDistinctValues
MinSkewnessOfNumericAtts
-0.15
MinStdDevOfNumericAtts
0
MinorityClassPercentage
MinorityClassSize
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293286
0 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293286
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293286
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293286
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293286
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293286
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293286
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293286
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293286
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293286
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293286
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293286
0 runs - estimation_procedure: 50 times Clustering
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