Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4649

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4649

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 by Noureddin Sadawi
0 likes downloaded by 0 people , 0 total downloads 0 issues 0 downvotes
Issue #Downvotes for this reason By


Loading wiki
Help us complete this description Edit
This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL4649 (TID: 10796), and it has 536 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)numeric301 unique values
0 missing
molecule_id (row identifier)nominal536 unique values
0 missing
FCFP4_1024b804numeric2 unique values
0 missing
FCFP4_1024b667numeric2 unique values
0 missing
FCFP4_1024b191numeric2 unique values
0 missing
FCFP4_1024b439numeric2 unique values
0 missing
FCFP4_1024b652numeric2 unique values
0 missing
FCFP4_1024b499numeric2 unique values
0 missing
FCFP4_1024b815numeric2 unique values
0 missing
FCFP4_1024b429numeric2 unique values
0 missing
FCFP4_1024b670numeric2 unique values
0 missing
FCFP4_1024b461numeric2 unique values
0 missing
FCFP4_1024b986numeric2 unique values
0 missing
FCFP4_1024b121numeric2 unique values
0 missing
FCFP4_1024b600numeric2 unique values
0 missing
FCFP4_1024b281numeric2 unique values
0 missing
FCFP4_1024b408numeric2 unique values
0 missing
FCFP4_1024b524numeric2 unique values
0 missing
FCFP4_1024b152numeric2 unique values
0 missing
FCFP4_1024b983numeric2 unique values
0 missing
FCFP4_1024b574numeric2 unique values
0 missing
FCFP4_1024b415numeric2 unique values
0 missing
FCFP4_1024b8numeric2 unique values
0 missing
FCFP4_1024b668numeric2 unique values
0 missing
FCFP4_1024b107numeric2 unique values
0 missing
FCFP4_1024b2numeric2 unique values
0 missing
FCFP4_1024b632numeric2 unique values
0 missing
FCFP4_1024b604numeric2 unique values
0 missing
FCFP4_1024b392numeric2 unique values
0 missing
FCFP4_1024b537numeric2 unique values
0 missing
FCFP4_1024b468numeric2 unique values
0 missing
FCFP4_1024b288numeric2 unique values
0 missing
FCFP4_1024b296numeric2 unique values
0 missing
FCFP4_1024b18numeric2 unique values
0 missing
FCFP4_1024b855numeric2 unique values
0 missing
FCFP4_1024b921numeric2 unique values
0 missing
FCFP4_1024b510numeric2 unique values
0 missing
FCFP4_1024b420numeric2 unique values
0 missing
FCFP4_1024b291numeric2 unique values
0 missing
FCFP4_1024b504numeric2 unique values
0 missing
FCFP4_1024b656numeric2 unique values
0 missing
FCFP4_1024b629numeric2 unique values
0 missing
FCFP4_1024b853numeric2 unique values
0 missing
FCFP4_1024b1numeric1 unique values
0 missing
FCFP4_1024b10numeric2 unique values
0 missing
FCFP4_1024b100numeric1 unique values
0 missing
FCFP4_1024b1000numeric1 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_1024b101numeric1 unique values
0 missing
FCFP4_1024b1010numeric2 unique values
0 missing
FCFP4_1024b1011numeric2 unique values
0 missing
FCFP4_1024b1012numeric1 unique values
0 missing
FCFP4_1024b1013numeric2 unique values
0 missing
FCFP4_1024b1014numeric1 unique values
0 missing
FCFP4_1024b1015numeric2 unique values
0 missing
FCFP4_1024b1016numeric1 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_1024b1022numeric2 unique values
0 missing
FCFP4_1024b1023numeric2 unique values
0 missing
FCFP4_1024b1024numeric2 unique values
0 missing
FCFP4_1024b103numeric1 unique values
0 missing
FCFP4_1024b104numeric1 unique values
0 missing
FCFP4_1024b105numeric2 unique values
0 missing
FCFP4_1024b106numeric2 unique values
0 missing
FCFP4_1024b108numeric2 unique values
0 missing
FCFP4_1024b109numeric1 unique values
0 missing
FCFP4_1024b11numeric1 unique values
0 missing
FCFP4_1024b110numeric1 unique values
0 missing
FCFP4_1024b111numeric2 unique values
0 missing
FCFP4_1024b112numeric1 unique values
0 missing
FCFP4_1024b113numeric2 unique values
0 missing
FCFP4_1024b114numeric2 unique values
0 missing
FCFP4_1024b115numeric1 unique values
0 missing
FCFP4_1024b116numeric1 unique values
0 missing
FCFP4_1024b117numeric1 unique values
0 missing
FCFP4_1024b118numeric1 unique values
0 missing
FCFP4_1024b119numeric1 unique values
0 missing
FCFP4_1024b12numeric2 unique values
0 missing
FCFP4_1024b120numeric2 unique values
0 missing
FCFP4_1024b122numeric2 unique values
0 missing
FCFP4_1024b123numeric1 unique values
0 missing
FCFP4_1024b124numeric2 unique values
0 missing
FCFP4_1024b125numeric1 unique values
0 missing
FCFP4_1024b126numeric1 unique values
0 missing
FCFP4_1024b127numeric1 unique values
0 missing
FCFP4_1024b128numeric2 unique values
0 missing
FCFP4_1024b129numeric1 unique values
0 missing
FCFP4_1024b13numeric1 unique values
0 missing
FCFP4_1024b130numeric1 unique values
0 missing
FCFP4_1024b131numeric1 unique values
0 missing
FCFP4_1024b132numeric1 unique values
0 missing
FCFP4_1024b133numeric1 unique values
0 missing
FCFP4_1024b134numeric2 unique values
0 missing
FCFP4_1024b135numeric1 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_1024b141numeric1 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_1024b147numeric1 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_1024b151numeric1 unique values
0 missing
FCFP4_1024b153numeric2 unique values
0 missing
FCFP4_1024b154numeric2 unique values
0 missing
FCFP4_1024b155numeric1 unique values
0 missing
FCFP4_1024b156numeric1 unique values
0 missing
FCFP4_1024b157numeric1 unique values
0 missing
FCFP4_1024b158numeric1 unique values
0 missing
FCFP4_1024b159numeric2 unique values
0 missing
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_1024b163numeric1 unique values
0 missing
FCFP4_1024b164numeric1 unique values
0 missing
FCFP4_1024b165numeric1 unique values
0 missing
FCFP4_1024b166numeric2 unique values
0 missing
FCFP4_1024b167numeric2 unique values
0 missing
FCFP4_1024b168numeric1 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_1024b174numeric1 unique values
0 missing
FCFP4_1024b175numeric2 unique values
0 missing
FCFP4_1024b176numeric2 unique values
0 missing
FCFP4_1024b177numeric1 unique values
0 missing
FCFP4_1024b178numeric2 unique values
0 missing
FCFP4_1024b179numeric1 unique values
0 missing
FCFP4_1024b180numeric1 unique values
0 missing
FCFP4_1024b181numeric2 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
536
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
104.07
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
0.15
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
1.63
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.09
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
15.06
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.29
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
7.09
Mean skewness among attributes of the numeric 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.
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.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MinAttributeEntropy
Minimal entropy among attributes.
Quartile2SkewnessOfNumericAtts
3.95
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinKurtosisOfNumericAtts
-2.01
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.09
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
536
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
130.23
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
0.08
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-7.13
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
23.15
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
11.48
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
1.08
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
2.53
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.26
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-CHEMBL4649
1 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4649
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4649
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4649
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4649
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4649
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4649
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4649
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4649
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4649
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4649
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4649
0 runs - estimation_procedure: 50 times Clustering
Define a new task