Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4158

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4158

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: CHEMBL4158 (TID: 11535), and it has 176 rows and 68 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.

70 features

pXC50 (target)numeric145 unique values
0 missing
molecule_id (row identifier)nominal176 unique values
0 missing
Yindexnumeric137 unique values
0 missing
PCDnumeric149 unique values
0 missing
SpMax2_Bh.i.numeric106 unique values
0 missing
SpMax2_Bh.e.numeric112 unique values
0 missing
SpMin4_Bh.e.numeric132 unique values
0 missing
CATS2D_05_LLnumeric21 unique values
0 missing
piPC10numeric150 unique values
0 missing
SpMin4_Bh.i.numeric127 unique values
0 missing
DECCnumeric142 unique values
0 missing
piPC08numeric146 unique values
0 missing
Vindexnumeric114 unique values
0 missing
SpMin4_Bh.m.numeric126 unique values
0 missing
SpMAD_EA.dm.numeric130 unique values
0 missing
ICRnumeric128 unique values
0 missing
SpMin2_Bh.i.numeric101 unique values
0 missing
Xindexnumeric123 unique values
0 missing
SpMin2_Bh.e.numeric105 unique values
0 missing
piPC09numeric151 unique values
0 missing
piIDnumeric148 unique values
0 missing
SaaCHnumeric152 unique values
0 missing
nCarnumeric22 unique values
0 missing
CATS2D_01_LLnumeric24 unique values
0 missing
C.028numeric3 unique values
0 missing
piPC07numeric150 unique values
0 missing
SM02_EA.dm.numeric110 unique values
0 missing
nABnumeric15 unique values
0 missing
SaaNnumeric83 unique values
0 missing
HVcpxnumeric146 unique values
0 missing
Psi_e_Anumeric146 unique values
0 missing
Psi_i_Anumeric146 unique values
0 missing
SM06_EA.dm.numeric110 unique values
0 missing
SaaaCnumeric74 unique values
0 missing
N.075numeric6 unique values
0 missing
NaaNnumeric6 unique values
0 missing
C.024numeric16 unique values
0 missing
NaaCHnumeric17 unique values
0 missing
SpMin4_Bh.p.numeric131 unique values
0 missing
SpMin4_Bh.s.numeric127 unique values
0 missing
P_VSA_MR_6numeric146 unique values
0 missing
SpMin4_Bh.v.numeric125 unique values
0 missing
SM08_EA.dm.numeric102 unique values
0 missing
SpMax2_Bh.p.numeric110 unique values
0 missing
P_VSA_i_2numeric160 unique values
0 missing
Wapnumeric151 unique values
0 missing
AECCnumeric143 unique values
0 missing
IDEnumeric149 unique values
0 missing
NaaaCnumeric5 unique values
0 missing
TPCnumeric140 unique values
0 missing
PCRnumeric136 unique values
0 missing
piPC04numeric145 unique values
0 missing
piPC05numeric142 unique values
0 missing
Menumeric61 unique values
0 missing
SM10_EA.dm.numeric96 unique values
0 missing
SpMax3_Bh.v.numeric140 unique values
0 missing
SpMin5_Bh.m.numeric126 unique values
0 missing
GATS6enumeric153 unique values
0 missing
SM12_EA.dm.numeric91 unique values
0 missing
Eig07_EA.bo.numeric136 unique values
0 missing
SpMax4_Bh.s.numeric107 unique values
0 missing
SpMin5_Bh.v.numeric134 unique values
0 missing
MAXDNnumeric158 unique values
0 missing
O.numeric92 unique values
0 missing
SpMin6_Bh.e.numeric122 unique values
0 missing
IC3numeric151 unique values
0 missing
SM14_EA.dm.numeric89 unique values
0 missing
SpMax3_Bh.p.numeric134 unique values
0 missing
SpMin3_Bh.e.numeric136 unique values
0 missing
Eig09_EA.ed.numeric133 unique values
0 missing
Show all 70 features

62 properties

NumberOfInstances
176
Number of instances (rows) of the dataset.
NumberOfFeatures
70
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
69
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
0.4
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
0.83
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
-0.06
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.62
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
670.22
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
-0.23
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.58
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.63
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
15.81
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.22
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
37270.32
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
2.73
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
98.57
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
7.15
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.32
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.43
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
2.71
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.02
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.82
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
46079.8
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.19
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
2.36
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
1.53
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
1.77
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
547.48
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.82
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.37
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.23
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-CHEMBL4158
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4158
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4158
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4158
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4158
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4158
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4158
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4158
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4158
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4158
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4158
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4158
0 runs - estimation_procedure: 50 times Clustering
Define a new task