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-CHEMBL4235

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: CHEMBL4235 (TID: 11489), and it has 1851 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)	numeric	881 unique values 0 missing
molecule_id (row identifier)	nominal	1851 unique values 0 missing
FCFP4_1024b504	numeric	2 unique values 0 missing
FCFP4_1024b183	numeric	2 unique values 0 missing
FCFP4_1024b925	numeric	2 unique values 0 missing
FCFP4_1024b446	numeric	2 unique values 0 missing
FCFP4_1024b2	numeric	2 unique values 0 missing
FCFP4_1024b800	numeric	2 unique values 0 missing
FCFP4_1024b395	numeric	2 unique values 0 missing
FCFP4_1024b208	numeric	2 unique values 0 missing
FCFP4_1024b235	numeric	2 unique values 0 missing
FCFP4_1024b588	numeric	2 unique values 0 missing
FCFP4_1024b787	numeric	2 unique values 0 missing
FCFP4_1024b137	numeric	2 unique values 0 missing
FCFP4_1024b553	numeric	2 unique values 0 missing
FCFP4_1024b976	numeric	2 unique values 0 missing
FCFP4_1024b731	numeric	2 unique values 0 missing
FCFP4_1024b298	numeric	2 unique values 0 missing
FCFP4_1024b679	numeric	2 unique values 0 missing
FCFP4_1024b374	numeric	2 unique values 0 missing
FCFP4_1024b444	numeric	2 unique values 0 missing
FCFP4_1024b784	numeric	2 unique values 0 missing
FCFP4_1024b1006	numeric	2 unique values 0 missing
FCFP4_1024b697	numeric	2 unique values 0 missing
FCFP4_1024b69	numeric	2 unique values 0 missing
FCFP4_1024b348	numeric	2 unique values 0 missing
FCFP4_1024b203	numeric	2 unique values 0 missing
FCFP4_1024b187	numeric	2 unique values 0 missing
FCFP4_1024b492	numeric	2 unique values 0 missing
FCFP4_1024b416	numeric	2 unique values 0 missing
FCFP4_1024b986	numeric	2 unique values 0 missing
FCFP4_1024b1002	numeric	2 unique values 0 missing
FCFP4_1024b669	numeric	2 unique values 0 missing
FCFP4_1024b246	numeric	2 unique values 0 missing
FCFP4_1024b4	numeric	2 unique values 0 missing
FCFP4_1024b106	numeric	2 unique values 0 missing
FCFP4_1024b55	numeric	2 unique values 0 missing
FCFP4_1024b700	numeric	2 unique values 0 missing
FCFP4_1024b847	numeric	2 unique values 0 missing
FCFP4_1024b507	numeric	2 unique values 0 missing
FCFP4_1024b649	numeric	2 unique values 0 missing
FCFP4_1024b891	numeric	2 unique values 0 missing
FCFP4_1024b240	numeric	2 unique values 0 missing
FCFP4_1024b490	numeric	2 unique values 0 missing
FCFP4_1024b325	numeric	2 unique values 0 missing
FCFP4_1024b142	numeric	2 unique values 0 missing
FCFP4_1024b714	numeric	2 unique values 0 missing
FCFP4_1024b377	numeric	2 unique values 0 missing
FCFP4_1024b18	numeric	2 unique values 0 missing
FCFP4_1024b908	numeric	2 unique values 0 missing
FCFP4_1024b453	numeric	2 unique values 0 missing
FCFP4_1024b576	numeric	2 unique values 0 missing
FCFP4_1024b357	numeric	2 unique values 0 missing
FCFP4_1024b57	numeric	2 unique values 0 missing
FCFP4_1024b647	numeric	2 unique values 0 missing
FCFP4_1024b759	numeric	2 unique values 0 missing
FCFP4_1024b615	numeric	2 unique values 0 missing
FCFP4_1024b164	numeric	2 unique values 0 missing
FCFP4_1024b815	numeric	2 unique values 0 missing
FCFP4_1024b603	numeric	2 unique values 0 missing
FCFP4_1024b542	numeric	2 unique values 0 missing
FCFP4_1024b616	numeric	2 unique values 0 missing
FCFP4_1024b33	numeric	2 unique values 0 missing
FCFP4_1024b302	numeric	2 unique values 0 missing
FCFP4_1024b703	numeric	2 unique values 0 missing
FCFP4_1024b762	numeric	2 unique values 0 missing
FCFP4_1024b729	numeric	2 unique values 0 missing
FCFP4_1024b625	numeric	2 unique values 0 missing
FCFP4_1024b405	numeric	2 unique values 0 missing
FCFP4_1024b461	numeric	2 unique values 0 missing
FCFP4_1024b760	numeric	2 unique values 0 missing
FCFP4_1024b143	numeric	2 unique values 0 missing
FCFP4_1024b538	numeric	2 unique values 0 missing
FCFP4_1024b564	numeric	2 unique values 0 missing
FCFP4_1024b924	numeric	2 unique values 0 missing
FCFP4_1024b508	numeric	2 unique values 0 missing
FCFP4_1024b381	numeric	2 unique values 0 missing
FCFP4_1024b20	numeric	2 unique values 0 missing
FCFP4_1024b42	numeric	2 unique values 0 missing
FCFP4_1024b252	numeric	2 unique values 0 missing
FCFP4_1024b702	numeric	2 unique values 0 missing
FCFP4_1024b280	numeric	2 unique values 0 missing
FCFP4_1024b599	numeric	2 unique values 0 missing
FCFP4_1024b540	numeric	2 unique values 0 missing
FCFP4_1024b80	numeric	2 unique values 0 missing
FCFP4_1024b201	numeric	2 unique values 0 missing
FCFP4_1024b598	numeric	2 unique values 0 missing
FCFP4_1024b118	numeric	2 unique values 0 missing
FCFP4_1024b485	numeric	2 unique values 0 missing
FCFP4_1024b860	numeric	2 unique values 0 missing
FCFP4_1024b99	numeric	2 unique values 0 missing
FCFP4_1024b227	numeric	2 unique values 0 missing
FCFP4_1024b269	numeric	2 unique values 0 missing
FCFP4_1024b396	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	2 unique values 0 missing
FCFP4_1024b1003	numeric	2 unique values 0 missing
FCFP4_1024b1004	numeric	2 unique values 0 missing
FCFP4_1024b1005	numeric	1 unique values 0 missing
FCFP4_1024b1007	numeric	2 unique values 0 missing
FCFP4_1024b1008	numeric	2 unique values 0 missing
FCFP4_1024b1009	numeric	2 unique values 0 missing
FCFP4_1024b101	numeric	2 unique values 0 missing
FCFP4_1024b1010	numeric	2 unique values 0 missing
FCFP4_1024b1011	numeric	2 unique values 0 missing
FCFP4_1024b1012	numeric	2 unique values 0 missing
FCFP4_1024b1013	numeric	2 unique values 0 missing
FCFP4_1024b1014	numeric	1 unique values 0 missing
FCFP4_1024b1015	numeric	2 unique values 0 missing
FCFP4_1024b1016	numeric	2 unique values 0 missing
FCFP4_1024b1017	numeric	1 unique values 0 missing
FCFP4_1024b1018	numeric	2 unique values 0 missing
FCFP4_1024b1019	numeric	2 unique values 0 missing
FCFP4_1024b102	numeric	2 unique values 0 missing
FCFP4_1024b1020	numeric	2 unique values 0 missing
FCFP4_1024b1021	numeric	2 unique values 0 missing
FCFP4_1024b1022	numeric	1 unique values 0 missing
FCFP4_1024b1023	numeric	2 unique values 0 missing
FCFP4_1024b1024	numeric	1 unique values 0 missing
FCFP4_1024b103	numeric	1 unique values 0 missing
FCFP4_1024b104	numeric	2 unique values 0 missing
FCFP4_1024b105	numeric	2 unique values 0 missing
FCFP4_1024b107	numeric	2 unique values 0 missing
FCFP4_1024b108	numeric	2 unique values 0 missing
FCFP4_1024b109	numeric	2 unique values 0 missing
FCFP4_1024b11	numeric	2 unique values 0 missing
FCFP4_1024b110	numeric	2 unique values 0 missing
FCFP4_1024b111	numeric	2 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	2 unique values 0 missing
FCFP4_1024b116	numeric	2 unique values 0 missing
FCFP4_1024b117	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
FCFP4_1024b121	numeric	2 unique values 0 missing
FCFP4_1024b122	numeric	2 unique values 0 missing
FCFP4_1024b123	numeric	2 unique values 0 missing
FCFP4_1024b124	numeric	2 unique values 0 missing
FCFP4_1024b125	numeric	1 unique values 0 missing
FCFP4_1024b126	numeric	2 unique values 0 missing
FCFP4_1024b127	numeric	2 unique values 0 missing
FCFP4_1024b128	numeric	2 unique values 0 missing
FCFP4_1024b129	numeric	2 unique values 0 missing
FCFP4_1024b13	numeric	2 unique values 0 missing
FCFP4_1024b130	numeric	2 unique values 0 missing
FCFP4_1024b131	numeric	2 unique values 0 missing
FCFP4_1024b132	numeric	2 unique values 0 missing
FCFP4_1024b133	numeric	2 unique values 0 missing
FCFP4_1024b134	numeric	2 unique values 0 missing
FCFP4_1024b135	numeric	2 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

1851

Number of instances (rows) of the dataset.

NumberOfFeatures

156

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

155

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

Quartile2KurtosisOfNumericAtts

20.28

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

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.

Quartile2MeansOfNumericAtts

0.04

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.

MeanSkewnessOfNumericAtts

8.36

Mean skewness among 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.

MeanStdDevOfNumericAtts

0.21

Mean standard deviation of attributes of the numeric type.

Quartile2SkewnessOfNumericAtts

4.72

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

MajorityClassSize

Number of instances belonging to the most frequent class.

MinAttributeEntropy

Minimal entropy among attributes.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.19

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-2

Minimum kurtosis among attributes of the numeric type.

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

1851

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

69.76

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

7.04

Maximum of means among attributes of the numeric type.

MinNominalAttDistinctValues

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

PercentageOfNumericFeatures

99.36

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

0.11

Third quartile of means among attributes of the numeric type.

MaxMutualInformation

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

MinSkewnessOfNumericAtts

-3.2

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.

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

8.45

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

43.02

Maximum skewness among attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

3.9

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

1.15

Maximum standard deviation of attributes of the numeric type.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

0.01

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.

MeanAttributeEntropy

Average entropy of the attributes.

NumberOfBinaryFeatures

Number of binary attributes.

Quartile1MutualInformation

First quartile of mutual information between the nominal attributes and the target attribute.

MeanKurtosisOfNumericAtts

173.58

Mean kurtosis among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

2.38

First quartile of skewness among attributes of the numeric type.

MeanMeansOfNumericAtts

0.15

Mean of means among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.08

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

AutoCorrelation

0.1

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile2AttributeEntropy

Second quartile (Median) of entropy among 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.

Show all 62 properties