Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4143

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4143

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: CHEMBL4143 (TID: 17085), and it has 1159 rows and 70 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.

72 features

pXC50 (target)numeric640 unique values
0 missing
molecule_id (row identifier)nominal1159 unique values
0 missing
SsssCHnumeric397 unique values
0 missing
P_VSA_LogP_2numeric495 unique values
0 missing
C.008numeric5 unique values
0 missing
ALOGP2numeric1124 unique values
0 missing
ALOGPnumeric1003 unique values
0 missing
CATS2D_03_DDnumeric3 unique values
0 missing
IDEnumeric725 unique values
0 missing
ATS3vnumeric668 unique values
0 missing
ATS5enumeric777 unique values
0 missing
AACnumeric535 unique values
0 missing
AECCnumeric788 unique values
0 missing
AMRnumeric1132 unique values
0 missing
AMWnumeric962 unique values
0 missing
ARRnumeric191 unique values
0 missing
ATS1enumeric598 unique values
0 missing
ATS1inumeric608 unique values
0 missing
ATS1mnumeric617 unique values
0 missing
ATS1pnumeric597 unique values
0 missing
ATS1snumeric594 unique values
0 missing
ATS1vnumeric593 unique values
0 missing
ATS2enumeric668 unique values
0 missing
ATS2inumeric683 unique values
0 missing
ATS2mnumeric628 unique values
0 missing
ATS2pnumeric625 unique values
0 missing
ATS2snumeric671 unique values
0 missing
ATS2vnumeric611 unique values
0 missing
ATS3enumeric707 unique values
0 missing
ATS3inumeric712 unique values
0 missing
ATS3mnumeric667 unique values
0 missing
ATS3pnumeric676 unique values
0 missing
ATS3snumeric685 unique values
0 missing
ATS4enumeric738 unique values
0 missing
ATS4inumeric759 unique values
0 missing
ATS4mnumeric699 unique values
0 missing
ATS4pnumeric705 unique values
0 missing
ATS4snumeric751 unique values
0 missing
ATS4vnumeric715 unique values
0 missing
ATS5inumeric775 unique values
0 missing
ATS5mnumeric737 unique values
0 missing
ATS5pnumeric743 unique values
0 missing
ATS5snumeric782 unique values
0 missing
ATS5vnumeric742 unique values
0 missing
ATS6enumeric801 unique values
0 missing
ATS6inumeric795 unique values
0 missing
ATS6mnumeric794 unique values
0 missing
ATS6pnumeric766 unique values
0 missing
ATS6snumeric819 unique values
0 missing
ATS6vnumeric766 unique values
0 missing
ATS7enumeric831 unique values
0 missing
ATS7inumeric832 unique values
0 missing
ATS7mnumeric806 unique values
0 missing
ATS7pnumeric792 unique values
0 missing
ATS7snumeric827 unique values
0 missing
ATS7vnumeric823 unique values
0 missing
ATS8enumeric824 unique values
0 missing
ATS8inumeric852 unique values
0 missing
ATS8mnumeric826 unique values
0 missing
ATS8pnumeric815 unique values
0 missing
ATS8snumeric839 unique values
0 missing
ATS8vnumeric823 unique values
0 missing
ATSC1enumeric270 unique values
0 missing
ATSC1inumeric522 unique values
0 missing
ATSC1mnumeric1079 unique values
0 missing
ATSC1pnumeric988 unique values
0 missing
ATSC1snumeric1110 unique values
0 missing
ATSC1vnumeric1037 unique values
0 missing
ATSC2enumeric545 unique values
0 missing
ATSC2inumeric691 unique values
0 missing
ATSC2mnumeric1123 unique values
0 missing
ATSC2pnumeric1031 unique values
0 missing
Show all 72 features

62 properties

NumberOfInstances
1159
Number of instances (rows) of the dataset.
NumberOfFeatures
72
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
71
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
0.06
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
0.89
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
-0.05
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.98
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
1.39
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
-0.3
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-0.08
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.36
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
42.76
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.06
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
101.26
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
3.24
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
98.61
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
5.04
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.98
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.39
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
5.29
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.08
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.41
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
19.37
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
0.6
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.51
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
3.63
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
3.22
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
6.17
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.6
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.35
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.26
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-CHEMBL4143
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4143
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4143
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4143
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4143
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4143
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4143
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4143
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4143
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4143
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4143
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4143
0 runs - estimation_procedure: 50 times Clustering
Define a new task