Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4124

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4124

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: CHEMBL4124 (TID: 11300), and it has 1616 rows and 154 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.

156 features

pXC50 (target)numeric726 unique values
0 missing
molecule_id (row identifier)nominal1616 unique values
0 missing
FCFP4_1024b447numeric2 unique values
0 missing
FCFP4_1024b847numeric2 unique values
0 missing
FCFP4_1024b235numeric2 unique values
0 missing
FCFP4_1024b539numeric2 unique values
0 missing
FCFP4_1024b79numeric2 unique values
0 missing
FCFP4_1024b817numeric2 unique values
0 missing
FCFP4_1024b630numeric2 unique values
0 missing
FCFP4_1024b416numeric2 unique values
0 missing
FCFP4_1024b333numeric2 unique values
0 missing
FCFP4_1024b385numeric2 unique values
0 missing
FCFP4_1024b511numeric2 unique values
0 missing
FCFP4_1024b298numeric2 unique values
0 missing
FCFP4_1024b618numeric2 unique values
0 missing
FCFP4_1024b632numeric2 unique values
0 missing
FCFP4_1024b615numeric2 unique values
0 missing
FCFP4_1024b250numeric2 unique values
0 missing
FCFP4_1024b375numeric2 unique values
0 missing
FCFP4_1024b133numeric2 unique values
0 missing
FCFP4_1024b351numeric2 unique values
0 missing
FCFP4_1024b961numeric2 unique values
0 missing
FCFP4_1024b669numeric2 unique values
0 missing
FCFP4_1024b435numeric2 unique values
0 missing
FCFP4_1024b134numeric2 unique values
0 missing
FCFP4_1024b589numeric2 unique values
0 missing
FCFP4_1024b271numeric2 unique values
0 missing
FCFP4_1024b464numeric2 unique values
0 missing
FCFP4_1024b164numeric2 unique values
0 missing
FCFP4_1024b433numeric2 unique values
0 missing
FCFP4_1024b680numeric2 unique values
0 missing
FCFP4_1024b922numeric2 unique values
0 missing
FCFP4_1024b45numeric2 unique values
0 missing
FCFP4_1024b983numeric2 unique values
0 missing
FCFP4_1024b644numeric2 unique values
0 missing
FCFP4_1024b10numeric2 unique values
0 missing
FCFP4_1024b877numeric2 unique values
0 missing
FCFP4_1024b556numeric2 unique values
0 missing
FCFP4_1024b309numeric2 unique values
0 missing
FCFP4_1024b325numeric2 unique values
0 missing
FCFP4_1024b42numeric2 unique values
0 missing
FCFP4_1024b37numeric2 unique values
0 missing
FCFP4_1024b265numeric2 unique values
0 missing
FCFP4_1024b318numeric2 unique values
0 missing
FCFP4_1024b199numeric2 unique values
0 missing
FCFP4_1024b986numeric2 unique values
0 missing
FCFP4_1024b925numeric2 unique values
0 missing
FCFP4_1024b731numeric2 unique values
0 missing
FCFP4_1024b354numeric2 unique values
0 missing
FCFP4_1024b574numeric2 unique values
0 missing
FCFP4_1024b985numeric2 unique values
0 missing
FCFP4_1024b420numeric2 unique values
0 missing
FCFP4_1024b1002numeric2 unique values
0 missing
FCFP4_1024b380numeric2 unique values
0 missing
FCFP4_1024b727numeric2 unique values
0 missing
FCFP4_1024b65numeric2 unique values
0 missing
FCFP4_1024b72numeric2 unique values
0 missing
FCFP4_1024b484numeric2 unique values
0 missing
FCFP4_1024b705numeric2 unique values
0 missing
FCFP4_1024b553numeric2 unique values
0 missing
FCFP4_1024b241numeric2 unique values
0 missing
FCFP4_1024b78numeric2 unique values
0 missing
FCFP4_1024b406numeric2 unique values
0 missing
FCFP4_1024b2numeric2 unique values
0 missing
FCFP4_1024b600numeric2 unique values
0 missing
FCFP4_1024b376numeric2 unique values
0 missing
FCFP4_1024b471numeric2 unique values
0 missing
FCFP4_1024b923numeric2 unique values
0 missing
FCFP4_1024b599numeric2 unique values
0 missing
FCFP4_1024b319numeric2 unique values
0 missing
FCFP4_1024b63numeric2 unique values
0 missing
FCFP4_1024b834numeric2 unique values
0 missing
FCFP4_1024b1numeric1 unique values
0 missing
FCFP4_1024b100numeric2 unique values
0 missing
FCFP4_1024b1000numeric2 unique values
0 missing
FCFP4_1024b1001numeric2 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_1024b1010numeric2 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_1024b1015numeric2 unique values
0 missing
FCFP4_1024b1016numeric2 unique values
0 missing
FCFP4_1024b1017numeric2 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_1024b1021numeric2 unique values
0 missing
FCFP4_1024b1022numeric2 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_1024b109numeric1 unique values
0 missing
FCFP4_1024b11numeric2 unique values
0 missing
FCFP4_1024b110numeric2 unique values
0 missing
FCFP4_1024b111numeric1 unique values
0 missing
FCFP4_1024b112numeric2 unique values
0 missing
FCFP4_1024b113numeric2 unique values
0 missing
FCFP4_1024b114numeric2 unique values
0 missing
FCFP4_1024b115numeric2 unique values
0 missing
FCFP4_1024b116numeric2 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_1024b123numeric2 unique values
0 missing
FCFP4_1024b124numeric2 unique values
0 missing
FCFP4_1024b125numeric2 unique values
0 missing
FCFP4_1024b126numeric2 unique values
0 missing
FCFP4_1024b127numeric2 unique values
0 missing
FCFP4_1024b128numeric2 unique values
0 missing
FCFP4_1024b129numeric2 unique values
0 missing
FCFP4_1024b13numeric2 unique values
0 missing
FCFP4_1024b130numeric2 unique values
0 missing
FCFP4_1024b131numeric2 unique values
0 missing
FCFP4_1024b132numeric1 unique values
0 missing
FCFP4_1024b135numeric2 unique values
0 missing
FCFP4_1024b136numeric2 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_1024b140numeric2 unique values
0 missing
FCFP4_1024b141numeric2 unique values
0 missing
FCFP4_1024b142numeric2 unique values
0 missing
FCFP4_1024b143numeric2 unique values
0 missing
FCFP4_1024b144numeric2 unique values
0 missing
FCFP4_1024b145numeric2 unique values
0 missing
FCFP4_1024b146numeric1 unique values
0 missing
FCFP4_1024b147numeric2 unique values
0 missing
FCFP4_1024b148numeric2 unique values
0 missing
FCFP4_1024b149numeric2 unique values
0 missing
FCFP4_1024b15numeric2 unique values
0 missing
FCFP4_1024b150numeric2 unique values
0 missing
FCFP4_1024b151numeric2 unique values
0 missing
FCFP4_1024b152numeric2 unique values
0 missing
FCFP4_1024b153numeric2 unique values
0 missing
FCFP4_1024b154numeric2 unique values
0 missing
FCFP4_1024b155numeric2 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
1616
Number of instances (rows) of the dataset.
NumberOfFeatures
156
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
155
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
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
264.42
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
0.17
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
1.86
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.05
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.18
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
26.52
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.1
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
10.65
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
0.03
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
0.2
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
5.34
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinKurtosisOfNumericAtts
-2
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.16
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
1616
Maximum 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.
MaxMeansOfNumericAtts
7.72
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
265.16
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
99.36
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
0.14
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-3.1
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.64
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
40.2
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
16.34
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
0.92
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
1.74
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.34
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-CHEMBL4124
1 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4124
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4124
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4124
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4124
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4124
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4124
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4124
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4124
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4124
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4124
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4124
0 runs - estimation_procedure: 50 times Clustering
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