OpenML

JavaScript is required to properly view the contents of this page!

Explore
- Data
- Task
- Flow
- Run
- Study
- Task type
- Measure
- People
Help
Blog
Contact
Please cite us

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5137

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: CHEMBL5137 (TID: 12895), and it has 547 rows and 102 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.

104 features

pXC50 (target)	numeric	344 unique values 0 missing
molecule_id (row identifier)	nominal	547 unique values 0 missing
FCFP4_1024b4	numeric	2 unique values 0 missing
FCFP4_1024b492	numeric	2 unique values 0 missing
FCFP4_1024b847	numeric	2 unique values 0 missing
FCFP4_1024b33	numeric	2 unique values 0 missing
FCFP4_1024b106	numeric	2 unique values 0 missing
FCFP4_1024b337	numeric	2 unique values 0 missing
FCFP4_1024b360	numeric	2 unique values 0 missing
FCFP4_1024b668	numeric	2 unique values 0 missing
FCFP4_1024b815	numeric	2 unique values 0 missing
FCFP4_1024b476	numeric	2 unique values 0 missing
FCFP4_1024b646	numeric	2 unique values 0 missing
FCFP4_1024b376	numeric	2 unique values 0 missing
FCFP4_1024b816	numeric	2 unique values 0 missing
FCFP4_1024b877	numeric	2 unique values 0 missing
FCFP4_1024b971	numeric	2 unique values 0 missing
FCFP4_1024b222	numeric	2 unique values 0 missing
FCFP4_1024b475	numeric	2 unique values 0 missing
FCFP4_1024b170	numeric	2 unique values 0 missing
FCFP4_1024b409	numeric	2 unique values 0 missing
FCFP4_1024b714	numeric	2 unique values 0 missing
FCFP4_1024b844	numeric	2 unique values 0 missing
FCFP4_1024b438	numeric	2 unique values 0 missing
FCFP4_1024b69	numeric	2 unique values 0 missing
FCFP4_1024b235	numeric	2 unique values 0 missing
FCFP4_1024b176	numeric	2 unique values 0 missing
FCFP4_1024b693	numeric	2 unique values 0 missing
FCFP4_1024b429	numeric	2 unique values 0 missing
FCFP4_1024b907	numeric	2 unique values 0 missing
FCFP4_1024b25	numeric	2 unique values 0 missing
FCFP4_1024b406	numeric	2 unique values 0 missing
FCFP4_1024b408	numeric	2 unique values 0 missing
FCFP4_1024b986	numeric	2 unique values 0 missing
FCFP4_1024b957	numeric	2 unique values 0 missing
FCFP4_1024b393	numeric	2 unique values 0 missing
FCFP4_1024b824	numeric	2 unique values 0 missing
FCFP4_1024b587	numeric	2 unique values 0 missing
FCFP4_1024b650	numeric	2 unique values 0 missing
FCFP4_1024b905	numeric	2 unique values 0 missing
FCFP4_1024b229	numeric	2 unique values 0 missing
FCFP4_1024b738	numeric	2 unique values 0 missing
FCFP4_1024b389	numeric	2 unique values 0 missing
FCFP4_1024b801	numeric	2 unique values 0 missing
FCFP4_1024b217	numeric	2 unique values 0 missing
FCFP4_1024b966	numeric	2 unique values 0 missing
FCFP4_1024b395	numeric	2 unique values 0 missing
FCFP4_1024b286	numeric	2 unique values 0 missing
FCFP4_1024b416	numeric	2 unique values 0 missing
FCFP4_1024b550	numeric	2 unique values 0 missing
FCFP4_1024b867	numeric	2 unique values 0 missing
FCFP4_1024b370	numeric	2 unique values 0 missing
FCFP4_1024b510	numeric	2 unique values 0 missing
FCFP4_1024b759	numeric	2 unique values 0 missing
FCFP4_1024b745	numeric	2 unique values 0 missing
FCFP4_1024b1	numeric	1 unique values 0 missing
FCFP4_1024b10	numeric	2 unique values 0 missing
FCFP4_1024b100	numeric	2 unique values 0 missing
FCFP4_1024b1000	numeric	2 unique values 0 missing
FCFP4_1024b1001	numeric	1 unique values 0 missing
FCFP4_1024b1002	numeric	2 unique values 0 missing
FCFP4_1024b1003	numeric	2 unique values 0 missing
FCFP4_1024b1004	numeric	2 unique values 0 missing
FCFP4_1024b1005	numeric	2 unique values 0 missing
FCFP4_1024b1006	numeric	2 unique values 0 missing
FCFP4_1024b1007	numeric	2 unique values 0 missing
FCFP4_1024b1008	numeric	2 unique values 0 missing
FCFP4_1024b1009	numeric	1 unique values 0 missing
FCFP4_1024b101	numeric	1 unique values 0 missing
FCFP4_1024b1010	numeric	2 unique values 0 missing
FCFP4_1024b1011	numeric	2 unique values 0 missing
FCFP4_1024b1012	numeric	1 unique values 0 missing
FCFP4_1024b1013	numeric	1 unique values 0 missing
FCFP4_1024b1014	numeric	2 unique values 0 missing
FCFP4_1024b1015	numeric	1 unique values 0 missing
FCFP4_1024b1016	numeric	2 unique values 0 missing
FCFP4_1024b1017	numeric	2 unique values 0 missing
FCFP4_1024b1018	numeric	2 unique values 0 missing
FCFP4_1024b1019	numeric	2 unique values 0 missing
FCFP4_1024b102	numeric	1 unique values 0 missing
FCFP4_1024b1020	numeric	2 unique values 0 missing
FCFP4_1024b1021	numeric	2 unique values 0 missing
FCFP4_1024b1022	numeric	2 unique values 0 missing
FCFP4_1024b1023	numeric	1 unique values 0 missing
FCFP4_1024b1024	numeric	1 unique values 0 missing
FCFP4_1024b103	numeric	2 unique values 0 missing
FCFP4_1024b104	numeric	2 unique values 0 missing
FCFP4_1024b105	numeric	1 unique values 0 missing
FCFP4_1024b107	numeric	2 unique values 0 missing
FCFP4_1024b108	numeric	2 unique values 0 missing
FCFP4_1024b109	numeric	1 unique values 0 missing
FCFP4_1024b11	numeric	2 unique values 0 missing
FCFP4_1024b110	numeric	2 unique values 0 missing
FCFP4_1024b111	numeric	1 unique values 0 missing
FCFP4_1024b112	numeric	1 unique values 0 missing
FCFP4_1024b113	numeric	2 unique values 0 missing
FCFP4_1024b114	numeric	2 unique values 0 missing
FCFP4_1024b115	numeric	1 unique values 0 missing
FCFP4_1024b116	numeric	1 unique values 0 missing
FCFP4_1024b117	numeric	2 unique values 0 missing
FCFP4_1024b118	numeric	2 unique values 0 missing
FCFP4_1024b119	numeric	2 unique values 0 missing
FCFP4_1024b12	numeric	2 unique values 0 missing
FCFP4_1024b120	numeric	2 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

547

Number of instances (rows) of the dataset.

NumberOfFeatures

104

Number of attributes (columns) of the dataset.

NumberOfClasses

Number of distinct values of the target attribute (if it is nominal).

NumberOfMissingValues

Number of missing values in the dataset.

NumberOfInstancesWithMissingValues

Number of instances with at least one value missing.

NumberOfNumericFeatures

103

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

MeanStdDevOfNumericAtts

0.21

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

3.4

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

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.22

Second quartile (Median) of standard deviation of attributes of the numeric type.

MaxAttributeEntropy

Maximum entropy among attributes.

MinMeansOfNumericAtts

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

547

Maximum kurtosis among attributes of the numeric type.

MinMutualInformation

Minimal mutual information between the nominal attributes and the target attribute.

PercentageOfMissingValues

Percentage of missing values.

Quartile3KurtosisOfNumericAtts

63.98

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

Maximum of means among attributes of the numeric type.

MinNominalAttDistinctValues

The minimal number of distinct values among attributes of the nominal type.

PercentageOfNumericFeatures

99.04

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

0.13

Third quartile of means among attributes of the numeric type.

MaxMutualInformation

Maximum mutual information between the nominal attributes and the target attribute.

MinSkewnessOfNumericAtts

-2.54

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.96

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

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

8.11

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

23.39

Maximum skewness among attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

2.49

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

0.31

Third quartile of standard deviation of attributes of the numeric type.

MaxStdDevOfNumericAtts

1.08

Maximum 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

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

79.53

Mean kurtosis among attributes of the numeric type.

NumberOfBinaryFeatures

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

2.07

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

0.17

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

9.57

Second quartile (Median) of kurtosis among attributes of the numeric type.

Dimensionality

0.19

Number of attributes divided by the number of instances.

MeanSkewnessOfNumericAtts

6.2

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

0.06

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.

Show all 62 properties