DEVELOPMENT... OpenML
Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4132

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4132

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 by unknown
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: CHEMBL4132 (TID: 10515), and it has 91 rows and 61 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.

63 features

pXC50 (target)numeric75 unique values
0 missing
ATS1inumeric61 unique values
0 missing
SpDiam_EAnumeric21 unique values
0 missing
ATS1enumeric64 unique values
0 missing
ARRnumeric26 unique values
0 missing
AMWnumeric63 unique values
0 missing
AMRnumeric70 unique values
0 missing
ALOGP2numeric70 unique values
0 missing
ALOGPnumeric70 unique values
0 missing
AECCnumeric68 unique values
0 missing
AACnumeric59 unique values
0 missing
Eig15_EA.bo.numeric73 unique values
0 missing
Eig07_AEA.dm.numeric70 unique values
0 missing
SpMax_EAnumeric21 unique values
0 missing
SpMax_AEA.ri.numeric22 unique values
0 missing
SpMax_AEA.bo.numeric21 unique values
0 missing
SM09_AEA.bo.numeric21 unique values
0 missing
ATS1mnumeric64 unique values
0 missing
ATS1pnumeric66 unique values
0 missing
ATS1snumeric71 unique values
0 missing
ATS1vnumeric66 unique values
0 missing
ATS2enumeric63 unique values
0 missing
ATS2inumeric60 unique values
0 missing
ATS2mnumeric65 unique values
0 missing
ATS2pnumeric66 unique values
0 missing
ATS2snumeric81 unique values
0 missing
ATS2vnumeric66 unique values
0 missing
ATS3enumeric71 unique values
0 missing
ATS3inumeric72 unique values
0 missing
ATS3pnumeric72 unique values
0 missing
ATS3snumeric74 unique values
0 missing
ATS3vnumeric75 unique values
0 missing
Eig01_EA.ri.numeric20 unique values
0 missing
MATS4enumeric71 unique values
0 missing
GATS4enumeric78 unique values
0 missing
X3Anumeric17 unique values
0 missing
Eig03_AEA.bo.numeric42 unique values
0 missing
Eig03_AEA.ri.numeric36 unique values
0 missing
Eig03_EAnumeric37 unique values
0 missing
GGI5numeric45 unique values
0 missing
MATS4snumeric66 unique values
0 missing
SM11_AEA.bo.numeric37 unique values
0 missing
SM15_EA.ed.numeric51 unique values
0 missing
SpMin1_Bh.e.numeric19 unique values
0 missing
SpMin1_Bh.i.numeric18 unique values
0 missing
IACnumeric64 unique values
0 missing
TIC0numeric64 unique values
0 missing
Eig01_EA.ed.numeric25 unique values
0 missing
molecule_id (row identifier)nominal91 unique values
0 missing
SM10_AEA.dm.numeric25 unique values
0 missing
SpDiam_EA.ed.numeric31 unique values
0 missing
SpDiam_EA.ri.numeric20 unique values
0 missing
SpMax_EA.ed.numeric25 unique values
0 missing
SpMax_EA.ri.numeric20 unique values
0 missing
Eig01_AEA.ed.numeric18 unique values
0 missing
SpDiam_AEA.bo.numeric49 unique values
0 missing
SpMax_AEA.ed.numeric18 unique values
0 missing
ATS3mnumeric75 unique values
0 missing
ATS6mnumeric79 unique values
0 missing
CIC3numeric70 unique values
0 missing
Eig01_AEA.bo.numeric21 unique values
0 missing
Eig01_AEA.ri.numeric22 unique values
0 missing
Eig01_EAnumeric21 unique values
0 missing
Show all 63 features

62 properties

NumberOfInstances
91
Number of instances (rows) of the dataset.
NumberOfFeatures
63
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
62
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
98.41
Percentage of numeric attributes.
PercentageOfSymbolicFeatures
1.59
Percentage of nominal attributes.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile1KurtosisOfNumericAtts
1.08
First quartile of kurtosis among attributes of the numeric type.
Quartile1MeansOfNumericAtts
3.2
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
-0.35
First quartile of skewness among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.07
First quartile of standard deviation of attributes of the numeric type.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
Quartile2KurtosisOfNumericAtts
2.77
Second quartile (Median) of kurtosis among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.14
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
0.57
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
0.13
Second quartile (Median) of standard deviation of attributes of the numeric type.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
Quartile3KurtosisOfNumericAtts
26.02
Third quartile of kurtosis among attributes of the numeric type.
Quartile3MeansOfNumericAtts
5.91
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
5.15
Third quartile of skewness among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.2
Third quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.13
Average class difference between consecutive instances.
MeanMeansOfNumericAtts
9.55
Mean of means among attributes of the numeric type.
ClassEntropy
Entropy of the target attribute values.
Dimensionality
0.69
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
37.79
Maximum kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
112.18
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
6.05
Maximum skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
13.95
Maximum standard deviation of attributes of the numeric type.
MeanAttributeEntropy
Average entropy of the attributes.
MeanKurtosisOfNumericAtts
11.39
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
1.8
Mean skewness among attributes of the numeric type.
MeanStdDevOfNumericAtts
0.87
Mean standard deviation of attributes of the numeric type.
MinAttributeEntropy
Minimal entropy among attributes.
MinKurtosisOfNumericAtts
-1.15
Minimum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.14
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
-1.53
Minimum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0
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-CHEMBL4132
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4132
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4132
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4132
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4132
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4132
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4132
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4132
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4132
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4132
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4132
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4132
0 runs - estimation_procedure: 50 times Clustering
Define a new task