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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3480

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3480

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: CHEMBL3480 (TID: 12907), and it has 31 rows and 60 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.

62 features

pXC50 (target)numeric31 unique values
0 missing
molecule_id (row identifier)nominal31 unique values
0 missing
SsCH3numeric29 unique values
0 missing
C.006numeric4 unique values
0 missing
IC1numeric30 unique values
0 missing
Eta_L_Anumeric25 unique values
0 missing
GATS1vnumeric27 unique values
0 missing
BIC1numeric29 unique values
0 missing
SIC1numeric29 unique values
0 missing
SIC2numeric29 unique values
0 missing
CIC2numeric29 unique values
0 missing
GATS8snumeric30 unique values
0 missing
nArNR2numeric2 unique values
0 missing
SsssNnumeric26 unique values
0 missing
StsCnumeric27 unique values
0 missing
P_VSA_LogP_4numeric14 unique values
0 missing
nDBnumeric7 unique values
0 missing
AACnumeric26 unique values
0 missing
AECCnumeric23 unique values
0 missing
ALOGPnumeric30 unique values
0 missing
ALOGP2numeric30 unique values
0 missing
AMRnumeric30 unique values
0 missing
AMWnumeric27 unique values
0 missing
ARRnumeric19 unique values
0 missing
ATS1enumeric27 unique values
0 missing
ATS1inumeric28 unique values
0 missing
ATS1mnumeric28 unique values
0 missing
ATS1pnumeric28 unique values
0 missing
ATS1snumeric30 unique values
0 missing
ATS1vnumeric28 unique values
0 missing
ATS2enumeric30 unique values
0 missing
ATS2inumeric29 unique values
0 missing
ATS2mnumeric29 unique values
0 missing
ATS2pnumeric30 unique values
0 missing
ATS2snumeric30 unique values
0 missing
ATS2vnumeric30 unique values
0 missing
ATS3enumeric30 unique values
0 missing
ATS3inumeric30 unique values
0 missing
ATS3mnumeric28 unique values
0 missing
ATS3pnumeric30 unique values
0 missing
ATS3snumeric30 unique values
0 missing
ATS3vnumeric30 unique values
0 missing
ATS4enumeric30 unique values
0 missing
ATS4inumeric29 unique values
0 missing
ATS4mnumeric29 unique values
0 missing
ATS4pnumeric30 unique values
0 missing
ATS4snumeric30 unique values
0 missing
ATS4vnumeric30 unique values
0 missing
ATS5enumeric29 unique values
0 missing
ATS5inumeric30 unique values
0 missing
ATS5mnumeric30 unique values
0 missing
ATS5pnumeric29 unique values
0 missing
ATS5snumeric30 unique values
0 missing
ATS5vnumeric30 unique values
0 missing
ATS6enumeric30 unique values
0 missing
ATS6inumeric30 unique values
0 missing
ATS6mnumeric30 unique values
0 missing
ATS6pnumeric29 unique values
0 missing
ATS6snumeric29 unique values
0 missing
ATS6vnumeric29 unique values
0 missing
ATS7enumeric30 unique values
0 missing
ATS7inumeric30 unique values
0 missing
Show all 62 features

62 properties

NumberOfInstances
31
Number of instances (rows) of the dataset.
NumberOfFeatures
62
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
61
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
2
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
1.86
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
1.01
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.93
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
2.19
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
1.27
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.89
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.33
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
8.49
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.25
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
103.4
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
2.9
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
98.39
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
5.02
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.28
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.61
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
2.59
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
1.58
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
75.35
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
0.88
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.5
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
3.45
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
2.01
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
6.8
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
0.71
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
-0.39
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.22
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-CHEMBL3480
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3480
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3480
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3480
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3480
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3480
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3480
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3480
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3480
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3480
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3480
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3480
0 runs - estimation_procedure: 50 times Clustering
Define a new task