Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4630

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4630

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 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: CHEMBL4630 (TID: 12967), and it has 2756 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)numeric573 unique values
0 missing
molecule_id (row identifier)nominal2756 unique values
0 missing
FCFP4_1024b556numeric2 unique values
0 missing
FCFP4_1024b987numeric2 unique values
0 missing
FCFP4_1024b285numeric2 unique values
0 missing
FCFP4_1024b937numeric2 unique values
0 missing
FCFP4_1024b86numeric2 unique values
0 missing
FCFP4_1024b977numeric2 unique values
0 missing
FCFP4_1024b626numeric2 unique values
0 missing
FCFP4_1024b472numeric2 unique values
0 missing
FCFP4_1024b10numeric2 unique values
0 missing
FCFP4_1024b899numeric2 unique values
0 missing
FCFP4_1024b461numeric2 unique values
0 missing
FCFP4_1024b481numeric2 unique values
0 missing
FCFP4_1024b985numeric2 unique values
0 missing
FCFP4_1024b406numeric2 unique values
0 missing
FCFP4_1024b934numeric2 unique values
0 missing
FCFP4_1024b263numeric2 unique values
0 missing
FCFP4_1024b362numeric2 unique values
0 missing
FCFP4_1024b516numeric2 unique values
0 missing
FCFP4_1024b13numeric2 unique values
0 missing
FCFP4_1024b949numeric2 unique values
0 missing
FCFP4_1024b438numeric2 unique values
0 missing
FCFP4_1024b137numeric2 unique values
0 missing
FCFP4_1024b410numeric2 unique values
0 missing
FCFP4_1024b314numeric2 unique values
0 missing
FCFP4_1024b606numeric2 unique values
0 missing
FCFP4_1024b283numeric2 unique values
0 missing
FCFP4_1024b911numeric2 unique values
0 missing
FCFP4_1024b540numeric2 unique values
0 missing
FCFP4_1024b574numeric2 unique values
0 missing
FCFP4_1024b872numeric2 unique values
0 missing
FCFP4_1024b648numeric2 unique values
0 missing
FCFP4_1024b376numeric2 unique values
0 missing
FCFP4_1024b859numeric2 unique values
0 missing
FCFP4_1024b1020numeric2 unique values
0 missing
FCFP4_1024b45numeric2 unique values
0 missing
FCFP4_1024b300numeric2 unique values
0 missing
FCFP4_1024b536numeric2 unique values
0 missing
FCFP4_1024b888numeric2 unique values
0 missing
FCFP4_1024b698numeric2 unique values
0 missing
FCFP4_1024b603numeric2 unique values
0 missing
FCFP4_1024b602numeric2 unique values
0 missing
FCFP4_1024b451numeric2 unique values
0 missing
FCFP4_1024b143numeric2 unique values
0 missing
FCFP4_1024b199numeric2 unique values
0 missing
FCFP4_1024b284numeric2 unique values
0 missing
FCFP4_1024b453numeric2 unique values
0 missing
FCFP4_1024b903numeric2 unique values
0 missing
FCFP4_1024b352numeric2 unique values
0 missing
FCFP4_1024b767numeric2 unique values
0 missing
FCFP4_1024b960numeric2 unique values
0 missing
FCFP4_1024b213numeric2 unique values
0 missing
FCFP4_1024b402numeric2 unique values
0 missing
FCFP4_1024b557numeric2 unique values
0 missing
FCFP4_1024b884numeric2 unique values
0 missing
FCFP4_1024b64numeric2 unique values
0 missing
FCFP4_1024b409numeric2 unique values
0 missing
FCFP4_1024b8numeric2 unique values
0 missing
FCFP4_1024b876numeric2 unique values
0 missing
FCFP4_1024b996numeric2 unique values
0 missing
FCFP4_1024b983numeric2 unique values
0 missing
FCFP4_1024b330numeric2 unique values
0 missing
FCFP4_1024b764numeric2 unique values
0 missing
FCFP4_1024b37numeric2 unique values
0 missing
FCFP4_1024b702numeric2 unique values
0 missing
FCFP4_1024b434numeric2 unique values
0 missing
FCFP4_1024b669numeric2 unique values
0 missing
FCFP4_1024b644numeric2 unique values
0 missing
FCFP4_1024b345numeric2 unique values
0 missing
FCFP4_1024b316numeric2 unique values
0 missing
FCFP4_1024b921numeric2 unique values
0 missing
FCFP4_1024b793numeric2 unique values
0 missing
FCFP4_1024b981numeric2 unique values
0 missing
FCFP4_1024b600numeric2 unique values
0 missing
FCFP4_1024b569numeric2 unique values
0 missing
FCFP4_1024b780numeric2 unique values
0 missing
FCFP4_1024b651numeric2 unique values
0 missing
FCFP4_1024b366numeric2 unique values
0 missing
FCFP4_1024b327numeric2 unique values
0 missing
FCFP4_1024b495numeric2 unique values
0 missing
FCFP4_1024b122numeric2 unique values
0 missing
FCFP4_1024b727numeric2 unique values
0 missing
FCFP4_1024b18numeric2 unique values
0 missing
FCFP4_1024b187numeric2 unique values
0 missing
FCFP4_1024b400numeric2 unique values
0 missing
FCFP4_1024b505numeric2 unique values
0 missing
FCFP4_1024b821numeric2 unique values
0 missing
FCFP4_1024b153numeric2 unique values
0 missing
FCFP4_1024b343numeric2 unique values
0 missing
FCFP4_1024b44numeric2 unique values
0 missing
FCFP4_1024b615numeric2 unique values
0 missing
FCFP4_1024b479numeric2 unique values
0 missing
FCFP4_1024b713numeric2 unique values
0 missing
FCFP4_1024b638numeric2 unique values
0 missing
FCFP4_1024b48numeric2 unique values
0 missing
FCFP4_1024b537numeric2 unique values
0 missing
FCFP4_1024b1numeric2 unique values
0 missing
FCFP4_1024b1012numeric2 unique values
0 missing
FCFP4_1024b610numeric2 unique values
0 missing
FCFP4_1024b604numeric2 unique values
0 missing
FCFP4_1024b639numeric2 unique values
0 missing
FCFP4_1024b1016numeric2 unique values
0 missing
FCFP4_1024b627numeric2 unique values
0 missing
FCFP4_1024b632numeric2 unique values
0 missing
FCFP4_1024b429numeric2 unique values
0 missing
FCFP4_1024b555numeric2 unique values
0 missing
FCFP4_1024b563numeric2 unique values
0 missing
FCFP4_1024b826numeric2 unique values
0 missing
FCFP4_1024b128numeric2 unique values
0 missing
FCFP4_1024b728numeric2 unique values
0 missing
FCFP4_1024b762numeric2 unique values
0 missing
FCFP4_1024b395numeric2 unique values
0 missing
FCFP4_1024b612numeric2 unique values
0 missing
FCFP4_1024b385numeric2 unique values
0 missing
FCFP4_1024b184numeric2 unique values
0 missing
FCFP4_1024b645numeric2 unique values
0 missing
FCFP4_1024b963numeric2 unique values
0 missing
FCFP4_1024b355numeric2 unique values
0 missing
FCFP4_1024b706numeric2 unique values
0 missing
FCFP4_1024b258numeric2 unique values
0 missing
FCFP4_1024b9numeric2 unique values
0 missing
FCFP4_1024b885numeric2 unique values
0 missing
FCFP4_1024b121numeric2 unique values
0 missing
FCFP4_1024b164numeric2 unique values
0 missing
FCFP4_1024b181numeric2 unique values
0 missing
FCFP4_1024b180numeric2 unique values
0 missing
FCFP4_1024b502numeric2 unique values
0 missing
FCFP4_1024b22numeric2 unique values
0 missing
FCFP4_1024b630numeric2 unique values
0 missing
FCFP4_1024b499numeric2 unique values
0 missing
FCFP4_1024b822numeric2 unique values
0 missing
FCFP4_1024b334numeric2 unique values
0 missing
FCFP4_1024b194numeric2 unique values
0 missing
FCFP4_1024b976numeric2 unique values
0 missing
FCFP4_1024b1003numeric2 unique values
0 missing
FCFP4_1024b514numeric2 unique values
0 missing
FCFP4_1024b280numeric2 unique values
0 missing
FCFP4_1024b730numeric2 unique values
0 missing
FCFP4_1024b1000numeric2 unique values
0 missing
FCFP4_1024b722numeric2 unique values
0 missing
FCFP4_1024b372numeric2 unique values
0 missing
FCFP4_1024b709numeric2 unique values
0 missing
FCFP4_1024b770numeric2 unique values
0 missing
FCFP4_1024b81numeric2 unique values
0 missing
FCFP4_1024b631numeric2 unique values
0 missing
FCFP4_1024b382numeric2 unique values
0 missing
FCFP4_1024b855numeric2 unique values
0 missing
FCFP4_1024b900numeric2 unique values
0 missing
FCFP4_1024b204numeric2 unique values
0 missing
FCFP4_1024b714numeric2 unique values
0 missing
FCFP4_1024b675numeric2 unique values
0 missing
FCFP4_1024b351numeric2 unique values
0 missing
FCFP4_1024b256numeric2 unique values
0 missing
FCFP4_1024b1021numeric2 unique values
0 missing
FCFP4_1024b2numeric2 unique values
0 missing
FCFP4_1024b882numeric2 unique values
0 missing
FCFP4_1024b177numeric2 unique values
0 missing
FCFP4_1024b668numeric2 unique values
0 missing
FCFP4_1024b123numeric2 unique values
0 missing
FCFP4_1024b827numeric2 unique values
0 missing
FCFP4_1024b585numeric2 unique values
0 missing
FCFP4_1024b599numeric2 unique values
0 missing
FCFP4_1024b455numeric2 unique values
0 missing
FCFP4_1024b642numeric2 unique values
0 missing
FCFP4_1024b521numeric2 unique values
0 missing
FCFP4_1024b298numeric2 unique values
0 missing
FCFP4_1024b12numeric2 unique values
0 missing
FCFP4_1024b779numeric2 unique values
0 missing
FCFP4_1024b430numeric2 unique values
0 missing
FCFP4_1024b418numeric2 unique values
0 missing
FCFP4_1024b908numeric2 unique values
0 missing
FCFP4_1024b898numeric2 unique values
0 missing
FCFP4_1024b858numeric2 unique values
0 missing
FCFP4_1024b229numeric2 unique values
0 missing
FCFP4_1024b325numeric2 unique values
0 missing
FCFP4_1024b66numeric2 unique values
0 missing
FCFP4_1024b879numeric2 unique values
0 missing
FCFP4_1024b356numeric2 unique values
0 missing
FCFP4_1024b110numeric2 unique values
0 missing
FCFP4_1024b1023numeric2 unique values
0 missing
FCFP4_1024b798numeric2 unique values
0 missing
FCFP4_1024b104numeric2 unique values
0 missing
FCFP4_1024b947numeric2 unique values
0 missing
FCFP4_1024b218numeric2 unique values
0 missing
FCFP4_1024b374numeric2 unique values
0 missing
FCFP4_1024b149numeric2 unique values
0 missing
FCFP4_1024b869numeric2 unique values
0 missing
FCFP4_1024b109numeric2 unique values
0 missing
FCFP4_1024b183numeric2 unique values
0 missing
FCFP4_1024b737numeric2 unique values
0 missing
FCFP4_1024b100numeric2 unique values
0 missing
FCFP4_1024b1001numeric2 unique values
0 missing
FCFP4_1024b1002numeric2 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_1024b1011numeric2 unique values
0 missing
FCFP4_1024b1013numeric2 unique values
0 missing
FCFP4_1024b1014numeric2 unique values
0 missing
FCFP4_1024b1015numeric2 unique values
0 missing
FCFP4_1024b1017numeric1 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
2756
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.
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
0.08
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
14.63
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
4.78
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
0.05
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
0.24
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
4.04
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.96
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.22
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
547.2
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
6.22
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
41.87
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
99.52
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
0.12
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-5.99
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.
MaxSkewnessOfNumericAtts
23.43
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
6.62
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
1.4
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
3.6
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.32
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
0.02
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
34.43
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
0.13
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
2.32
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.08
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.14
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-CHEMBL4630
1 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4630
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4630
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4630
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4630
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4630
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4630
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4630
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4630
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4630
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4630
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4630
0 runs - estimation_procedure: 50 times Clustering
Define a new task