Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2094116

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2094116

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: CHEMBL2094116 (TID: 104698), and it has 834 rows and 205 features (not including molecule IDs and class feature: molecule_id and pXC50). The features represent FCFP 1024-bit Molecular Fingerprints which were generated from SMILES strings. Feature selection was applied to this dataset. The fingerprints were obtained using the Pipeline Pilot program, Dassault Systèmes BIOVIA. Generating Fingerprints do not usually require missing value imputation as all bits are generated.

207 features

pXC50 (target)numeric453 unique values
0 missing
molecule_id (row identifier)nominal834 unique values
0 missing
FCFP4_1024b951numeric2 unique values
0 missing
FCFP4_1024b715numeric2 unique values
0 missing
FCFP4_1024b752numeric2 unique values
0 missing
FCFP4_1024b621numeric2 unique values
0 missing
FCFP4_1024b151numeric2 unique values
0 missing
FCFP4_1024b375numeric2 unique values
0 missing
FCFP4_1024b447numeric2 unique values
0 missing
FCFP4_1024b114numeric2 unique values
0 missing
FCFP4_1024b180numeric2 unique values
0 missing
FCFP4_1024b246numeric2 unique values
0 missing
FCFP4_1024b612numeric2 unique values
0 missing
FCFP4_1024b185numeric2 unique values
0 missing
FCFP4_1024b265numeric2 unique values
0 missing
FCFP4_1024b300numeric2 unique values
0 missing
FCFP4_1024b660numeric2 unique values
0 missing
FCFP4_1024b89numeric2 unique values
0 missing
FCFP4_1024b374numeric2 unique values
0 missing
FCFP4_1024b692numeric2 unique values
0 missing
FCFP4_1024b899numeric2 unique values
0 missing
FCFP4_1024b635numeric2 unique values
0 missing
FCFP4_1024b380numeric2 unique values
0 missing
FCFP4_1024b549numeric2 unique values
0 missing
FCFP4_1024b600numeric2 unique values
0 missing
FCFP4_1024b2numeric2 unique values
0 missing
FCFP4_1024b640numeric2 unique values
0 missing
FCFP4_1024b680numeric2 unique values
0 missing
FCFP4_1024b933numeric2 unique values
0 missing
FCFP4_1024b731numeric2 unique values
0 missing
FCFP4_1024b200numeric2 unique values
0 missing
FCFP4_1024b123numeric2 unique values
0 missing
FCFP4_1024b65numeric2 unique values
0 missing
FCFP4_1024b619numeric2 unique values
0 missing
FCFP4_1024b714numeric2 unique values
0 missing
FCFP4_1024b438numeric2 unique values
0 missing
FCFP4_1024b606numeric2 unique values
0 missing
FCFP4_1024b490numeric2 unique values
0 missing
FCFP4_1024b385numeric2 unique values
0 missing
FCFP4_1024b25numeric2 unique values
0 missing
FCFP4_1024b459numeric2 unique values
0 missing
FCFP4_1024b449numeric2 unique values
0 missing
FCFP4_1024b908numeric2 unique values
0 missing
FCFP4_1024b937numeric2 unique values
0 missing
FCFP4_1024b109numeric2 unique values
0 missing
FCFP4_1024b69numeric2 unique values
0 missing
FCFP4_1024b464numeric2 unique values
0 missing
FCFP4_1024b80numeric2 unique values
0 missing
FCFP4_1024b508numeric2 unique values
0 missing
FCFP4_1024b415numeric2 unique values
0 missing
FCFP4_1024b977numeric2 unique values
0 missing
FCFP4_1024b540numeric2 unique values
0 missing
FCFP4_1024b1numeric1 unique values
0 missing
FCFP4_1024b10numeric2 unique values
0 missing
FCFP4_1024b100numeric2 unique values
0 missing
FCFP4_1024b1000numeric2 unique values
0 missing
FCFP4_1024b1001numeric2 unique values
0 missing
FCFP4_1024b1002numeric2 unique values
0 missing
FCFP4_1024b1003numeric2 unique values
0 missing
FCFP4_1024b1004numeric2 unique values
0 missing
FCFP4_1024b1005numeric2 unique values
0 missing
FCFP4_1024b1006numeric2 unique values
0 missing
FCFP4_1024b1007numeric2 unique values
0 missing
FCFP4_1024b1008numeric1 unique values
0 missing
FCFP4_1024b1009numeric1 unique values
0 missing
FCFP4_1024b101numeric2 unique values
0 missing
FCFP4_1024b1010numeric1 unique values
0 missing
FCFP4_1024b1011numeric2 unique values
0 missing
FCFP4_1024b1012numeric2 unique values
0 missing
FCFP4_1024b1013numeric2 unique values
0 missing
FCFP4_1024b1014numeric2 unique values
0 missing
FCFP4_1024b1015numeric1 unique values
0 missing
FCFP4_1024b1016numeric2 unique values
0 missing
FCFP4_1024b1017numeric1 unique values
0 missing
FCFP4_1024b1018numeric2 unique values
0 missing
FCFP4_1024b1019numeric2 unique values
0 missing
FCFP4_1024b102numeric2 unique values
0 missing
FCFP4_1024b1020numeric2 unique values
0 missing
FCFP4_1024b1021numeric1 unique values
0 missing
FCFP4_1024b1022numeric1 unique values
0 missing
FCFP4_1024b1023numeric1 unique values
0 missing
FCFP4_1024b1024numeric2 unique values
0 missing
FCFP4_1024b103numeric2 unique values
0 missing
FCFP4_1024b104numeric1 unique values
0 missing
FCFP4_1024b105numeric2 unique values
0 missing
FCFP4_1024b106numeric2 unique values
0 missing
FCFP4_1024b107numeric2 unique values
0 missing
FCFP4_1024b108numeric2 unique values
0 missing
FCFP4_1024b11numeric2 unique values
0 missing
FCFP4_1024b110numeric2 unique values
0 missing
FCFP4_1024b111numeric1 unique values
0 missing
FCFP4_1024b112numeric1 unique values
0 missing
FCFP4_1024b113numeric2 unique values
0 missing
FCFP4_1024b115numeric1 unique values
0 missing
FCFP4_1024b116numeric1 unique values
0 missing
FCFP4_1024b117numeric2 unique values
0 missing
FCFP4_1024b118numeric2 unique values
0 missing
FCFP4_1024b119numeric1 unique values
0 missing
FCFP4_1024b12numeric2 unique values
0 missing
FCFP4_1024b120numeric2 unique values
0 missing
FCFP4_1024b121numeric2 unique values
0 missing
FCFP4_1024b122numeric2 unique values
0 missing
FCFP4_1024b124numeric1 unique values
0 missing
FCFP4_1024b125numeric1 unique values
0 missing
FCFP4_1024b126numeric2 unique values
0 missing
FCFP4_1024b127numeric1 unique values
0 missing
FCFP4_1024b128numeric2 unique values
0 missing
FCFP4_1024b129numeric2 unique values
0 missing
FCFP4_1024b13numeric1 unique values
0 missing
FCFP4_1024b130numeric2 unique values
0 missing
FCFP4_1024b131numeric1 unique values
0 missing
FCFP4_1024b132numeric2 unique values
0 missing
FCFP4_1024b133numeric2 unique values
0 missing
FCFP4_1024b134numeric2 unique values
0 missing
FCFP4_1024b135numeric2 unique values
0 missing
FCFP4_1024b136numeric1 unique values
0 missing
FCFP4_1024b137numeric2 unique values
0 missing
FCFP4_1024b138numeric2 unique values
0 missing
FCFP4_1024b139numeric2 unique values
0 missing
FCFP4_1024b14numeric1 unique values
0 missing
FCFP4_1024b140numeric1 unique values
0 missing
FCFP4_1024b141numeric1 unique values
0 missing
FCFP4_1024b142numeric2 unique values
0 missing
FCFP4_1024b143numeric1 unique values
0 missing
FCFP4_1024b144numeric2 unique values
0 missing
FCFP4_1024b145numeric1 unique values
0 missing
FCFP4_1024b146numeric1 unique values
0 missing
FCFP4_1024b147numeric2 unique values
0 missing
FCFP4_1024b148numeric2 unique values
0 missing
FCFP4_1024b149numeric1 unique values
0 missing
FCFP4_1024b15numeric2 unique values
0 missing
FCFP4_1024b150numeric2 unique values
0 missing
FCFP4_1024b152numeric2 unique values
0 missing
FCFP4_1024b153numeric2 unique values
0 missing
FCFP4_1024b154numeric1 unique values
0 missing
FCFP4_1024b155numeric2 unique values
0 missing
FCFP4_1024b156numeric1 unique values
0 missing
FCFP4_1024b157numeric1 unique values
0 missing
FCFP4_1024b158numeric2 unique values
0 missing
FCFP4_1024b159numeric1 unique values
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FCFP4_1024b16numeric1 unique values
0 missing
FCFP4_1024b160numeric2 unique values
0 missing
FCFP4_1024b161numeric2 unique values
0 missing
FCFP4_1024b162numeric2 unique values
0 missing
FCFP4_1024b163numeric2 unique values
0 missing
FCFP4_1024b164numeric2 unique values
0 missing
FCFP4_1024b165numeric2 unique values
0 missing
FCFP4_1024b166numeric1 unique values
0 missing
FCFP4_1024b167numeric2 unique values
0 missing
FCFP4_1024b168numeric1 unique values
0 missing
FCFP4_1024b169numeric2 unique values
0 missing
FCFP4_1024b17numeric2 unique values
0 missing
FCFP4_1024b170numeric2 unique values
0 missing
FCFP4_1024b171numeric2 unique values
0 missing
FCFP4_1024b172numeric1 unique values
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FCFP4_1024b173numeric2 unique values
0 missing
FCFP4_1024b174numeric2 unique values
0 missing
FCFP4_1024b175numeric1 unique values
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FCFP4_1024b176numeric2 unique values
0 missing
FCFP4_1024b177numeric2 unique values
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FCFP4_1024b178numeric2 unique values
0 missing
FCFP4_1024b179numeric1 unique values
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FCFP4_1024b18numeric2 unique values
0 missing
FCFP4_1024b181numeric2 unique values
0 missing
FCFP4_1024b182numeric2 unique values
0 missing
FCFP4_1024b183numeric1 unique values
0 missing
FCFP4_1024b184numeric2 unique values
0 missing
FCFP4_1024b186numeric2 unique values
0 missing
FCFP4_1024b187numeric2 unique values
0 missing
FCFP4_1024b188numeric2 unique values
0 missing
FCFP4_1024b189numeric1 unique values
0 missing
FCFP4_1024b19numeric1 unique values
0 missing
FCFP4_1024b190numeric2 unique values
0 missing
FCFP4_1024b191numeric2 unique values
0 missing
FCFP4_1024b192numeric1 unique values
0 missing
FCFP4_1024b193numeric2 unique values
0 missing
FCFP4_1024b194numeric1 unique values
0 missing
FCFP4_1024b195numeric2 unique values
0 missing
FCFP4_1024b196numeric2 unique values
0 missing
FCFP4_1024b197numeric2 unique values
0 missing
FCFP4_1024b198numeric2 unique values
0 missing
FCFP4_1024b199numeric2 unique values
0 missing
FCFP4_1024b20numeric2 unique values
0 missing
FCFP4_1024b201numeric1 unique values
0 missing
FCFP4_1024b202numeric2 unique values
0 missing
FCFP4_1024b203numeric2 unique values
0 missing
FCFP4_1024b204numeric1 unique values
0 missing
FCFP4_1024b205numeric2 unique values
0 missing
FCFP4_1024b206numeric2 unique values
0 missing
FCFP4_1024b207numeric1 unique values
0 missing
FCFP4_1024b208numeric2 unique values
0 missing
FCFP4_1024b209numeric2 unique values
0 missing
FCFP4_1024b21numeric2 unique values
0 missing
FCFP4_1024b210numeric1 unique values
0 missing
FCFP4_1024b211numeric2 unique values
0 missing
FCFP4_1024b212numeric1 unique values
0 missing
FCFP4_1024b213numeric2 unique values
0 missing
FCFP4_1024b214numeric1 unique values
0 missing
FCFP4_1024b215numeric2 unique values
0 missing
FCFP4_1024b216numeric2 unique values
0 missing
FCFP4_1024b217numeric1 unique values
0 missing
FCFP4_1024b218numeric1 unique values
0 missing
FCFP4_1024b219numeric2 unique values
0 missing
FCFP4_1024b22numeric2 unique values
0 missing
FCFP4_1024b220numeric2 unique values
0 missing
FCFP4_1024b221numeric2 unique values
0 missing
FCFP4_1024b222numeric2 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
834
Number of instances (rows) of the dataset.
NumberOfFeatures
207
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
206
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
Quartile2KurtosisOfNumericAtts
44.35
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.25
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2MeansOfNumericAtts
0.01
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.
MeanSkewnessOfNumericAtts
9.08
Mean skewness among 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.
MeanStdDevOfNumericAtts
0.14
Mean standard deviation of attributes of the numeric type.
Quartile2SkewnessOfNumericAtts
6.8
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinAttributeEntropy
Minimal entropy among attributes.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.1
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.99
Minimum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0
Minimum of means among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
834
Maximum kurtosis 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
204.74
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
7.44
Maximum of means among attributes of the numeric type.
MinNominalAttDistinctValues
The minimal number of distinct values among attributes of the nominal type.
PercentageOfNumericFeatures
99.52
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
0.05
Third quartile of means among attributes of the numeric type.
MaxMutualInformation
Maximum mutual information between the nominal attributes and the target attribute.
MinSkewnessOfNumericAtts
-28.88
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.48
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinStdDevOfNumericAtts
0
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
14.36
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
28.88
Maximum skewness among attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
13.68
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.21
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
1.38
Maximum standard deviation of attributes of the numeric type.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
0
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.
MeanAttributeEntropy
Average entropy of the attributes.
NumberOfBinaryFeatures
0
Number of binary attributes.
Quartile1MutualInformation
First quartile of mutual information between the nominal attributes and the target attribute.
MeanKurtosisOfNumericAtts
163.63
Mean kurtosis among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
3.12
First quartile of skewness among attributes of the numeric type.
MeanMeansOfNumericAtts
0.1
Mean of means among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.03
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
-0.32
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among 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.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2094116
1 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2094116
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2094116
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2094116
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2094116
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2094116
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2094116
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2094116
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2094116
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2094116
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2094116
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2094116
0 runs - estimation_procedure: 50 times Clustering
Define a new task