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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3910

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: CHEMBL3910 (TID: 11862), and it has 859 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	407 unique values 0 missing
molecule_id (row identifier)	nominal	859 unique values 0 missing
FCFP4_1024b183	numeric	2 unique values 0 missing
FCFP4_1024b446	numeric	2 unique values 0 missing
FCFP4_1024b235	numeric	2 unique values 0 missing
FCFP4_1024b553	numeric	2 unique values 0 missing
FCFP4_1024b787	numeric	2 unique values 0 missing
FCFP4_1024b504	numeric	2 unique values 0 missing
FCFP4_1024b137	numeric	2 unique values 0 missing
FCFP4_1024b784	numeric	2 unique values 0 missing
FCFP4_1024b69	numeric	2 unique values 0 missing
FCFP4_1024b298	numeric	2 unique values 0 missing
FCFP4_1024b731	numeric	2 unique values 0 missing
FCFP4_1024b348	numeric	2 unique values 0 missing
FCFP4_1024b649	numeric	2 unique values 0 missing
FCFP4_1024b360	numeric	2 unique values 0 missing
FCFP4_1024b57	numeric	2 unique values 0 missing
FCFP4_1024b588	numeric	2 unique values 0 missing
FCFP4_1024b616	numeric	2 unique values 0 missing
FCFP4_1024b40	numeric	2 unique values 0 missing
FCFP4_1024b576	numeric	2 unique values 0 missing
FCFP4_1024b669	numeric	2 unique values 0 missing
FCFP4_1024b187	numeric	2 unique values 0 missing
FCFP4_1024b679	numeric	2 unique values 0 missing
FCFP4_1024b444	numeric	2 unique values 0 missing
FCFP4_1024b33	numeric	2 unique values 0 missing
FCFP4_1024b756	numeric	2 unique values 0 missing
FCFP4_1024b925	numeric	2 unique values 0 missing
FCFP4_1024b134	numeric	2 unique values 0 missing
FCFP4_1024b13	numeric	2 unique values 0 missing
FCFP4_1024b80	numeric	2 unique values 0 missing
FCFP4_1024b526	numeric	2 unique values 0 missing
FCFP4_1024b846	numeric	2 unique values 0 missing
FCFP4_1024b285	numeric	2 unique values 0 missing
FCFP4_1024b606	numeric	2 unique values 0 missing
FCFP4_1024b430	numeric	2 unique values 0 missing
FCFP4_1024b564	numeric	2 unique values 0 missing
FCFP4_1024b957	numeric	2 unique values 0 missing
FCFP4_1024b702	numeric	2 unique values 0 missing
FCFP4_1024b2	numeric	2 unique values 0 missing
FCFP4_1024b214	numeric	2 unique values 0 missing
FCFP4_1024b692	numeric	2 unique values 0 missing
FCFP4_1024b599	numeric	2 unique values 0 missing
FCFP4_1024b677	numeric	2 unique values 0 missing
FCFP4_1024b625	numeric	2 unique values 0 missing
FCFP4_1024b760	numeric	2 unique values 0 missing
FCFP4_1024b206	numeric	2 unique values 0 missing
FCFP4_1024b8	numeric	2 unique values 0 missing
FCFP4_1024b176	numeric	2 unique values 0 missing
FCFP4_1024b924	numeric	2 unique values 0 missing
FCFP4_1024b165	numeric	2 unique values 0 missing
FCFP4_1024b77	numeric	2 unique values 0 missing
FCFP4_1024b471	numeric	2 unique values 0 missing
FCFP4_1024b897	numeric	2 unique values 0 missing
FCFP4_1024b947	numeric	2 unique values 0 missing
FCFP4_1024b405	numeric	2 unique values 0 missing
FCFP4_1024b759	numeric	2 unique values 0 missing
FCFP4_1024b574	numeric	2 unique values 0 missing
FCFP4_1024b913	numeric	2 unique values 0 missing
FCFP4_1024b460	numeric	2 unique values 0 missing
FCFP4_1024b252	numeric	2 unique values 0 missing
FCFP4_1024b483	numeric	2 unique values 0 missing
FCFP4_1024b1013	numeric	2 unique values 0 missing
FCFP4_1024b333	numeric	2 unique values 0 missing
FCFP4_1024b409	numeric	2 unique values 0 missing
FCFP4_1024b213	numeric	2 unique values 0 missing
FCFP4_1024b302	numeric	2 unique values 0 missing
FCFP4_1024b442	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_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	1 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	2 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	2 unique values 0 missing
FCFP4_1024b1014	numeric	1 unique values 0 missing
FCFP4_1024b1015	numeric	1 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_1024b106	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	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	1 unique values 0 missing
FCFP4_1024b115	numeric	2 unique values 0 missing
FCFP4_1024b116	numeric	2 unique values 0 missing
FCFP4_1024b117	numeric	1 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
FCFP4_1024b121	numeric	2 unique values 0 missing
FCFP4_1024b122	numeric	2 unique values 0 missing
FCFP4_1024b123	numeric	1 unique values 0 missing
FCFP4_1024b124	numeric	1 unique values 0 missing
FCFP4_1024b125	numeric	1 unique values 0 missing
FCFP4_1024b126	numeric	2 unique values 0 missing
FCFP4_1024b127	numeric	1 unique values 0 missing
FCFP4_1024b128	numeric	2 unique values 0 missing
FCFP4_1024b129	numeric	1 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_1024b135	numeric	2 unique values 0 missing
FCFP4_1024b136	numeric	2 unique values 0 missing
FCFP4_1024b138	numeric	2 unique values 0 missing
FCFP4_1024b139	numeric	2 unique values 0 missing
FCFP4_1024b14	numeric	2 unique values 0 missing
FCFP4_1024b140	numeric	2 unique values 0 missing
FCFP4_1024b141	numeric	2 unique values 0 missing
FCFP4_1024b142	numeric	2 unique values 0 missing
FCFP4_1024b143	numeric	2 unique values 0 missing
FCFP4_1024b144	numeric	2 unique values 0 missing
FCFP4_1024b145	numeric	1 unique values 0 missing
FCFP4_1024b146	numeric	1 unique values 0 missing
FCFP4_1024b147	numeric	1 unique values 0 missing
FCFP4_1024b148	numeric	2 unique values 0 missing
FCFP4_1024b149	numeric	1 unique values 0 missing
FCFP4_1024b15	numeric	2 unique values 0 missing
FCFP4_1024b150	numeric	2 unique values 0 missing
FCFP4_1024b151	numeric	2 unique values 0 missing
FCFP4_1024b152	numeric	2 unique values 0 missing
FCFP4_1024b153	numeric	2 unique values 0 missing
FCFP4_1024b154	numeric	2 unique values 0 missing
FCFP4_1024b155	numeric	2 unique values 0 missing
FCFP4_1024b156	numeric	2 unique values 0 missing
FCFP4_1024b157	numeric	2 unique values 0 missing
FCFP4_1024b158	numeric	1 unique values 0 missing
FCFP4_1024b159	numeric	1 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

859

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

27.63

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

Dimensionality

0.18

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

Average number of distinct values among the attributes of the nominal 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.

MeanSkewnessOfNumericAtts

8.53

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

0.18

Mean standard deviation of attributes of the numeric type.

Quartile2SkewnessOfNumericAtts

5.44

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

0.14

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

859

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

123.56

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

7.23

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

0.1

Third quartile of means among attributes of the numeric type.

MaxMutualInformation

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

MinSkewnessOfNumericAtts

-1.85

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

11.19

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

29.31

Maximum skewness among attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

2.39

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

0.3

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

MaxStdDevOfNumericAtts

1.07

Maximum standard deviation of attributes of the numeric type.

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.

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

151.9

Mean kurtosis among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

2.09

First quartile of skewness among attributes of the numeric type.

MeanMeansOfNumericAtts

0.14

Mean of means among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.03

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

AutoCorrelation

0.17

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