Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4596

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4596

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 by Noureddin Sadawi
0 likes downloaded by 0 people , 0 total downloads 0 issues 0 downvotes
Issue #Downvotes for this reason By


Loading wiki
Help us complete this description Edit
This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL4596 (TID: 100436), and it has 163 rows and 62 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.

64 features

pXC50 (target)numeric145 unique values
0 missing
molecule_id (row identifier)nominal163 unique values
0 missing
ATSC5mnumeric161 unique values
0 missing
X2vnumeric160 unique values
0 missing
ATS3inumeric134 unique values
0 missing
ON1Vnumeric134 unique values
0 missing
ATSC4mnumeric162 unique values
0 missing
ATSC2vnumeric141 unique values
0 missing
ATSC3vnumeric156 unique values
0 missing
ATS5enumeric148 unique values
0 missing
ATSC4pnumeric161 unique values
0 missing
ATSC3mnumeric157 unique values
0 missing
ATSC3pnumeric154 unique values
0 missing
ATSC1mnumeric127 unique values
0 missing
SpMin7_Bh.s.numeric73 unique values
0 missing
ATSC5vnumeric161 unique values
0 missing
ATS2enumeric122 unique values
0 missing
ATS3enumeric136 unique values
0 missing
ATSC1pnumeric127 unique values
0 missing
ATSC4vnumeric160 unique values
0 missing
Eta_Cnumeric161 unique values
0 missing
ATS7pnumeric147 unique values
0 missing
ATS8inumeric140 unique values
0 missing
SpMin8_Bh.s.numeric84 unique values
0 missing
ATS4pnumeric135 unique values
0 missing
ATS5inumeric147 unique values
0 missing
ATSC5pnumeric161 unique values
0 missing
ATS4vnumeric136 unique values
0 missing
X1Kupnumeric150 unique values
0 missing
ATSC7vnumeric160 unique values
0 missing
DECCnumeric107 unique values
0 missing
ATSC2pnumeric140 unique values
0 missing
ATSC3inumeric146 unique values
0 missing
Eta_Lnumeric155 unique values
0 missing
SpMax8_Bh.e.numeric93 unique values
0 missing
SpMax8_Bh.p.numeric86 unique values
0 missing
SpMax8_Bh.v.numeric96 unique values
0 missing
SpMin8_Bh.e.numeric60 unique values
0 missing
SpMin8_Bh.i.numeric74 unique values
0 missing
ATS3pnumeric133 unique values
0 missing
ATS8enumeric143 unique values
0 missing
ATSC8mnumeric161 unique values
0 missing
X1Pernumeric159 unique values
0 missing
ATSC8inumeric153 unique values
0 missing
X1MulPernumeric155 unique values
0 missing
ATS8pnumeric141 unique values
0 missing
ATSC8pnumeric160 unique values
0 missing
ATSC8vnumeric160 unique values
0 missing
Spnumeric115 unique values
0 missing
Svnumeric115 unique values
0 missing
SpMin5_Bh.m.numeric93 unique values
0 missing
ATS1vnumeric115 unique values
0 missing
ON0Vnumeric115 unique values
0 missing
SpMin6_Bh.s.numeric63 unique values
0 missing
ATS6pnumeric143 unique values
0 missing
ATS6enumeric144 unique values
0 missing
AECCnumeric108 unique values
0 missing
HVcpxnumeric105 unique values
0 missing
ATS1pnumeric110 unique values
0 missing
VvdwMGnumeric114 unique values
0 missing
Vxnumeric114 unique values
0 missing
X0vnumeric132 unique values
0 missing
ATS8vnumeric151 unique values
0 missing
ATS4enumeric139 unique values
0 missing
Show all 64 features

62 properties

NumberOfInstances
163
Number of instances (rows) of the dataset.
NumberOfFeatures
64
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
63
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
0.39
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
1.67
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
-1.66
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
5.29
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
5.58
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
-1.44
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-0.61
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.97
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
9.61
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.53
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
569.38
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
3.65
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
98.44
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
15.27
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-3.02
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.56
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
-0.43
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.21
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
-1.27
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
123.69
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
1.2
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
4.52
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
3.82
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
2.66
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
23.45
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-2.06
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
-0.33
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.37
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-CHEMBL4596
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4596
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4596
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4596
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4596
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4596
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4596
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4596
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4596
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4596
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4596
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4596
0 runs - estimation_procedure: 50 times Clustering
Define a new task