Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4767

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4767

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 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: CHEMBL4767 (TID: 12943), and it has 206 rows and 64 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.

66 features

pXC50 (target)numeric131 unique values
0 missing
molecule_id (row identifier)nominal206 unique values
0 missing
HVcpxnumeric152 unique values
0 missing
AECCnumeric147 unique values
0 missing
IDEnumeric149 unique values
0 missing
MSDnumeric160 unique values
0 missing
SpMin3_Bh.e.numeric119 unique values
0 missing
SpMin3_Bh.i.numeric126 unique values
0 missing
SpMin3_Bh.p.numeric128 unique values
0 missing
SpMin3_Bh.v.numeric118 unique values
0 missing
ATS5snumeric179 unique values
0 missing
IACnumeric116 unique values
0 missing
TIC0numeric116 unique values
0 missing
CATS2D_02_LLnumeric25 unique values
0 missing
SpMin3_Bh.m.numeric112 unique values
0 missing
ATSC5pnumeric193 unique values
0 missing
Eig04_AEA.dm.numeric147 unique values
0 missing
ATS1enumeric119 unique values
0 missing
ATS1inumeric123 unique values
0 missing
SpMax8_Bh.p.numeric84 unique values
0 missing
SpMax8_Bh.v.numeric82 unique values
0 missing
SpMaxA_AEA.dm.numeric77 unique values
0 missing
SpMax8_Bh.m.numeric96 unique values
0 missing
TIC3numeric150 unique values
0 missing
TIC4numeric125 unique values
0 missing
TIC5numeric122 unique values
0 missing
ATSC5vnumeric195 unique values
0 missing
SpMin2_Bh.i.numeric89 unique values
0 missing
ATS8mnumeric185 unique values
0 missing
ATS6snumeric186 unique values
0 missing
Eig10_EA.bo.numeric82 unique values
0 missing
Eig10_EA.ri.numeric65 unique values
0 missing
SpMaxA_AEA.ri.numeric70 unique values
0 missing
SpMaxA_EAnumeric74 unique values
0 missing
ATSC6vnumeric197 unique values
0 missing
CATS2D_04_LLnumeric17 unique values
0 missing
ECCnumeric135 unique values
0 missing
GGI10numeric71 unique values
0 missing
SpMax3_Bh.i.numeric122 unique values
0 missing
SpMax3_Bh.p.numeric132 unique values
0 missing
SpMax3_Bh.v.numeric130 unique values
0 missing
Senumeric126 unique values
0 missing
Eig10_AEA.bo.numeric84 unique values
0 missing
RDCHInumeric155 unique values
0 missing
GGI9numeric102 unique values
0 missing
MDDDnumeric163 unique values
0 missing
SAtotnumeric149 unique values
0 missing
AMRnumeric155 unique values
0 missing
ATSC6inumeric180 unique values
0 missing
ISIZnumeric35 unique values
0 missing
nATnumeric35 unique values
0 missing
nBTnumeric39 unique values
0 missing
Spnumeric127 unique values
0 missing
SpMax8_Bh.e.numeric89 unique values
0 missing
SpMax8_Bh.i.numeric101 unique values
0 missing
SpMin8_Bh.e.numeric92 unique values
0 missing
SpMin8_Bh.i.numeric93 unique values
0 missing
SpMin8_Bh.m.numeric123 unique values
0 missing
SpMin8_Bh.p.numeric106 unique values
0 missing
SpMin8_Bh.v.numeric112 unique values
0 missing
Svnumeric127 unique values
0 missing
VvdwMGnumeric121 unique values
0 missing
VvdwZAZnumeric128 unique values
0 missing
Vxnumeric121 unique values
0 missing
X0vnumeric148 unique values
0 missing
ATS4mnumeric167 unique values
0 missing
Show all 66 features

62 properties

NumberOfInstances
206
Number of instances (rows) of the dataset.
NumberOfFeatures
66
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
65
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
1.87
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
7.63
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
54.92
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-1.22
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.16
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
-0.02
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
7.39
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.32
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
0.26
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.79
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
12.82
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
0.41
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinKurtosisOfNumericAtts
0.08
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.43
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
35.52
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
493.98
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
11.03
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
98.48
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
32.86
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.81
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.52
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
4.35
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
1.73
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
150.11
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
2.73
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
8
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-CHEMBL4767
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4767
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4767
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4767
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4767
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4767
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4767
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4767
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4767
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4767
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4767
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4767
0 runs - estimation_procedure: 50 times Clustering
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