Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3476

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3476

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: CHEMBL3476 (TID: 10751), and it has 714 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)numeric197 unique values
0 missing
molecule_id (row identifier)nominal714 unique values
0 missing
FCFP4_1024b563numeric2 unique values
0 missing
FCFP4_1024b727numeric2 unique values
0 missing
FCFP4_1024b782numeric2 unique values
0 missing
FCFP4_1024b451numeric2 unique values
0 missing
FCFP4_1024b357numeric2 unique values
0 missing
FCFP4_1024b199numeric2 unique values
0 missing
FCFP4_1024b610numeric2 unique values
0 missing
FCFP4_1024b352numeric2 unique values
0 missing
FCFP4_1024b1011numeric2 unique values
0 missing
FCFP4_1024b821numeric2 unique values
0 missing
FCFP4_1024b108numeric2 unique values
0 missing
FCFP4_1024b793numeric2 unique values
0 missing
FCFP4_1024b277numeric2 unique values
0 missing
FCFP4_1024b1017numeric2 unique values
0 missing
FCFP4_1024b456numeric2 unique values
0 missing
FCFP4_1024b627numeric2 unique values
0 missing
FCFP4_1024b761numeric2 unique values
0 missing
FCFP4_1024b674numeric2 unique values
0 missing
FCFP4_1024b986numeric2 unique values
0 missing
FCFP4_1024b40numeric2 unique values
0 missing
FCFP4_1024b225numeric2 unique values
0 missing
FCFP4_1024b668numeric2 unique values
0 missing
FCFP4_1024b258numeric2 unique values
0 missing
FCFP4_1024b139numeric2 unique values
0 missing
FCFP4_1024b198numeric2 unique values
0 missing
FCFP4_1024b555numeric2 unique values
0 missing
FCFP4_1024b213numeric2 unique values
0 missing
FCFP4_1024b495numeric2 unique values
0 missing
FCFP4_1024b853numeric2 unique values
0 missing
FCFP4_1024b239numeric2 unique values
0 missing
FCFP4_1024b59numeric2 unique values
0 missing
FCFP4_1024b1numeric2 unique values
0 missing
FCFP4_1024b10numeric2 unique values
0 missing
FCFP4_1024b100numeric2 unique values
0 missing
FCFP4_1024b1000numeric2 unique values
0 missing
FCFP4_1024b1001numeric1 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_1024b1008numeric2 unique values
0 missing
FCFP4_1024b1009numeric2 unique values
0 missing
FCFP4_1024b101numeric2 unique values
0 missing
FCFP4_1024b1010numeric2 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_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_1024b1023numeric2 unique values
0 missing
FCFP4_1024b1024numeric2 unique values
0 missing
FCFP4_1024b103numeric2 unique values
0 missing
FCFP4_1024b104numeric2 unique values
0 missing
FCFP4_1024b105numeric2 unique values
0 missing
FCFP4_1024b106numeric2 unique values
0 missing
FCFP4_1024b107numeric2 unique values
0 missing
FCFP4_1024b109numeric2 unique values
0 missing
FCFP4_1024b11numeric2 unique values
0 missing
FCFP4_1024b110numeric2 unique values
0 missing
FCFP4_1024b111numeric2 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_1024b119numeric2 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_1024b124numeric1 unique values
0 missing
FCFP4_1024b125numeric1 unique values
0 missing
FCFP4_1024b126numeric1 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_1024b133numeric2 unique values
0 missing
FCFP4_1024b134numeric2 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_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_1024b144numeric1 unique values
0 missing
FCFP4_1024b145numeric2 unique values
0 missing
FCFP4_1024b146numeric1 unique values
0 missing
FCFP4_1024b147numeric1 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
FCFP4_1024b156numeric2 unique values
0 missing
FCFP4_1024b157numeric2 unique values
0 missing
FCFP4_1024b158numeric2 unique values
0 missing
FCFP4_1024b159numeric2 unique values
0 missing
FCFP4_1024b16numeric2 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_1024b166numeric2 unique values
0 missing
FCFP4_1024b167numeric2 unique values
0 missing
FCFP4_1024b168numeric2 unique values
0 missing
FCFP4_1024b169numeric2 unique values
0 missing
FCFP4_1024b17numeric1 unique values
0 missing
FCFP4_1024b170numeric2 unique values
0 missing
FCFP4_1024b171numeric2 unique values
0 missing
FCFP4_1024b172numeric2 unique values
0 missing
FCFP4_1024b173numeric2 unique values
0 missing
FCFP4_1024b174numeric2 unique values
0 missing
FCFP4_1024b175numeric2 unique values
0 missing
FCFP4_1024b176numeric2 unique values
0 missing
FCFP4_1024b177numeric2 unique values
0 missing
FCFP4_1024b178numeric2 unique values
0 missing
FCFP4_1024b179numeric2 unique values
0 missing
FCFP4_1024b18numeric2 unique values
0 missing
FCFP4_1024b180numeric2 unique values
0 missing
FCFP4_1024b181numeric2 unique values
0 missing
FCFP4_1024b182numeric2 unique values
0 missing
FCFP4_1024b183numeric2 unique values
0 missing
FCFP4_1024b184numeric1 unique values
0 missing
FCFP4_1024b185numeric2 unique values
0 missing
FCFP4_1024b186numeric2 unique values
0 missing
FCFP4_1024b187numeric2 unique values
0 missing
FCFP4_1024b188numeric2 unique values
0 missing
FCFP4_1024b189numeric2 unique values
0 missing
FCFP4_1024b19numeric2 unique values
0 missing
FCFP4_1024b190numeric1 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
714
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.
MaxSkewnessOfNumericAtts
26.72
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
13.28
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
0.72
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
10.34
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.24
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
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
140.08
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
0.1
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
3.34
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.06
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.46
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
46.35
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.22
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
9.15
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
0.02
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.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
0.16
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
6.69
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.97
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.12
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
714
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
5.56
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
174.74
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
0.07
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-6.94
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.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3476
1 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3476
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3476
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3476
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3476
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3476
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3476
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3476
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3476
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3476
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3476
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3476
0 runs - estimation_procedure: 50 times Clustering
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