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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5906

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5906

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 by unknown
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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: CHEMBL5906 (TID: 101601), and it has 23 rows and 54 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.

56 features

pXC50 (target)numeric11 unique values
0 missing
ATS1snumeric21 unique values
0 missing
ATS1pnumeric20 unique values
0 missing
ATS1vnumeric19 unique values
0 missing
ATS2enumeric20 unique values
0 missing
ATS2inumeric21 unique values
0 missing
ATS2mnumeric20 unique values
0 missing
ATS2pnumeric21 unique values
0 missing
ATS2snumeric20 unique values
0 missing
ATS2vnumeric20 unique values
0 missing
ATS3enumeric18 unique values
0 missing
ATS3inumeric20 unique values
0 missing
ATS3mnumeric22 unique values
0 missing
ATS3pnumeric20 unique values
0 missing
ATS3snumeric23 unique values
0 missing
ATS3vnumeric21 unique values
0 missing
ATS4enumeric22 unique values
0 missing
ATS4inumeric22 unique values
0 missing
ATS4mnumeric21 unique values
0 missing
ATS4pnumeric22 unique values
0 missing
ATS4snumeric21 unique values
0 missing
ATS4vnumeric23 unique values
0 missing
ATS5enumeric23 unique values
0 missing
ATS5inumeric22 unique values
0 missing
ATS5mnumeric22 unique values
0 missing
ATS5pnumeric22 unique values
0 missing
ATS5snumeric22 unique values
0 missing
ATS5vnumeric23 unique values
0 missing
GATS6inumeric21 unique values
0 missing
CATS2D_07_DAnumeric3 unique values
0 missing
MATS5pnumeric21 unique values
0 missing
SpMax3_Bh.i.numeric16 unique values
0 missing
TPSA.NO.numeric11 unique values
0 missing
TPSA.Tot.numeric11 unique values
0 missing
ATSC4snumeric23 unique values
0 missing
GATS6vnumeric22 unique values
0 missing
SdssCnumeric19 unique values
0 missing
SpMax8_Bh.p.numeric10 unique values
0 missing
MATS1enumeric18 unique values
0 missing
MATS4inumeric18 unique values
0 missing
GATS8pnumeric21 unique values
0 missing
MATS6inumeric22 unique values
0 missing
molecule_id (row identifier)nominal23 unique values
0 missing
GATS6pnumeric20 unique values
0 missing
MATS6pnumeric19 unique values
0 missing
MATS3pnumeric20 unique values
0 missing
AACnumeric18 unique values
0 missing
AECCnumeric17 unique values
0 missing
ALOGPnumeric21 unique values
0 missing
ALOGP2numeric21 unique values
0 missing
AMRnumeric21 unique values
0 missing
AMWnumeric18 unique values
0 missing
ARRnumeric8 unique values
0 missing
ATS1enumeric19 unique values
0 missing
ATS1inumeric20 unique values
0 missing
ATS1mnumeric19 unique values
0 missing
Show all 56 features

62 properties

NumberOfInstances
23
Number of instances (rows) of the dataset.
NumberOfFeatures
56
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
55
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
Quartile1MutualInformation
First quartile of mutual information between the nominal attributes and the target attribute.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
PercentageOfMissingValues
0
Percentage of missing values.
PercentageOfNumericFeatures
98.21
Percentage of numeric attributes.
PercentageOfSymbolicFeatures
1.79
Percentage of nominal attributes.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile1KurtosisOfNumericAtts
0.85
First quartile of kurtosis among attributes of the numeric type.
Quartile1MeansOfNumericAtts
2.39
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.
Quartile1SkewnessOfNumericAtts
-0.4
First quartile of skewness among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.06
First quartile of standard deviation of attributes of the numeric type.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
Quartile2KurtosisOfNumericAtts
2.14
Second quartile (Median) of kurtosis among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.92
Second quartile (Median) of means among attributes of the numeric type.
Quartile2MutualInformation
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
Quartile2SkewnessOfNumericAtts
0.04
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
0.1
Second quartile (Median) of standard deviation of attributes of the numeric type.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
Quartile3KurtosisOfNumericAtts
3.82
Third quartile of kurtosis among attributes of the numeric type.
Quartile3MeansOfNumericAtts
5.02
Third quartile of means among attributes of the numeric type.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
Quartile3SkewnessOfNumericAtts
0.54
Third quartile of skewness among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.13
Third quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
-0.17
Average class difference between consecutive instances.
MeanMeansOfNumericAtts
10.18
Mean of means among attributes of the numeric type.
ClassEntropy
Entropy of the target attribute values.
Dimensionality
2.43
Number of attributes divided by the number of instances.
EquivalentNumberOfAtts
Number of attributes needed to optimally describe the class (under the assumption of independence among attributes). Equals ClassEntropy divided by MeanMutualInformation.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MajorityClassSize
Number of instances belonging to the most frequent class.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
11.16
Maximum kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
99.87
Maximum of means among attributes of the numeric type.
MaxMutualInformation
Maximum mutual information between the nominal attributes and the target attribute.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MaxSkewnessOfNumericAtts
2.85
Maximum skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
11.07
Maximum standard deviation of attributes of the numeric type.
MeanAttributeEntropy
Average entropy of the attributes.
MeanKurtosisOfNumericAtts
2.42
Mean kurtosis among attributes of the numeric type.
NumberOfBinaryFeatures
0
Number of binary attributes.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
MeanNoiseToSignalRatio
An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
MeanSkewnessOfNumericAtts
0.01
Mean skewness among attributes of the numeric type.
MeanStdDevOfNumericAtts
0.76
Mean standard deviation of attributes of the numeric type.
MinAttributeEntropy
Minimal entropy among attributes.
MinKurtosisOfNumericAtts
-1.79
Minimum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.45
Minimum of means among attributes of the numeric type.
MinMutualInformation
Minimal mutual information between the nominal attributes and the target attribute.
MinNominalAttDistinctValues
The minimal number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.84
Minimum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.02
Minimum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
MinorityClassSize
Number of instances belonging to the least frequent class.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5906
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5906
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5906
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5906
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5906
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5906
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5906
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5906
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5906
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5906
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5906
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5906
0 runs - estimation_procedure: 50 times Clustering
Define a new task