Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1741170

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1741170

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: CHEMBL1741170 (TID: 103966), and it has 22 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)numeric21 unique values
0 missing
molecule_id (row identifier)nominal22 unique values
0 missing
BIC5numeric16 unique values
0 missing
SpMin1_Bh.s.numeric17 unique values
0 missing
MAXDNnumeric21 unique values
0 missing
CIC4numeric19 unique values
0 missing
BIC4numeric17 unique values
0 missing
ATSC4enumeric22 unique values
0 missing
MATS7vnumeric21 unique values
0 missing
MATS8vnumeric22 unique values
0 missing
Eig01_AEA.bo.numeric19 unique values
0 missing
Eig01_EA.bo.numeric20 unique values
0 missing
PW4numeric18 unique values
0 missing
SM11_AEA.ri.numeric20 unique values
0 missing
SpMax_AEA.bo.numeric19 unique values
0 missing
SpMax_EA.bo.numeric20 unique values
0 missing
X3Anumeric15 unique values
0 missing
CIC5numeric18 unique values
0 missing
GATS2vnumeric20 unique values
0 missing
MATS1snumeric19 unique values
0 missing
SIC4numeric19 unique values
0 missing
SIC5numeric17 unique values
0 missing
SM11_EA.bo.numeric20 unique values
0 missing
SM13_EA.bo.numeric20 unique values
0 missing
SM14_EA.bo.numeric20 unique values
0 missing
SM15_EA.bo.numeric20 unique values
0 missing
GATS2snumeric22 unique values
0 missing
piPC08numeric19 unique values
0 missing
SpDiam_EA.bo.numeric20 unique values
0 missing
SpMaxA_EA.ed.numeric19 unique values
0 missing
ATSC3pnumeric21 unique values
0 missing
ATSC4vnumeric22 unique values
0 missing
ATSC5enumeric21 unique values
0 missing
MATS2enumeric20 unique values
0 missing
SpMin4_Bh.e.numeric21 unique values
0 missing
AACnumeric18 unique values
0 missing
AECCnumeric20 unique values
0 missing
ALOGPnumeric20 unique values
0 missing
ALOGP2numeric20 unique values
0 missing
AMRnumeric20 unique values
0 missing
AMWnumeric20 unique values
0 missing
ARRnumeric13 unique values
0 missing
ATS1enumeric19 unique values
0 missing
ATS1inumeric19 unique values
0 missing
ATS1mnumeric20 unique values
0 missing
ATS1pnumeric20 unique values
0 missing
ATS1snumeric20 unique values
0 missing
ATS1vnumeric19 unique values
0 missing
ATS2enumeric19 unique values
0 missing
ATS2inumeric20 unique values
0 missing
ATS2mnumeric20 unique values
0 missing
ATS2pnumeric20 unique values
0 missing
ATS2snumeric22 unique values
0 missing
ATS2vnumeric19 unique values
0 missing
ATS3enumeric21 unique values
0 missing
ATS3inumeric20 unique values
0 missing
ATS3mnumeric21 unique values
0 missing
ATS3pnumeric20 unique values
0 missing
ATS3snumeric22 unique values
0 missing
ATS3vnumeric21 unique values
0 missing
ATS4enumeric21 unique values
0 missing
ATS4inumeric21 unique values
0 missing
ATS4mnumeric22 unique values
0 missing
Show all 63 features

62 properties

NumberOfInstances
22
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.
MeanAttributeEntropy
Average entropy of the attributes.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
0.89
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
1.24
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
5.42
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.06
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.14
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.43
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
0.27
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
2.86
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
0.41
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.63
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
0.65
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
0.37
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinKurtosisOfNumericAtts
-1.52
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.22
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
16.18
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.11
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
79.2
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
1.11
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
98.41
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
4.94
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.57
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.59
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
3.75
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
0.84
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
11.89
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.25
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.38
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-CHEMBL1741170
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1741170
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1741170
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1741170
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1741170
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1741170
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1741170
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1741170
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1741170
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1741170
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1741170
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1741170
0 runs - estimation_procedure: 50 times Clustering
Define a new task