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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1821

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 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: CHEMBL1821 (TID: 214), and it has 770 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	512 unique values 0 missing
molecule_id (row identifier)	nominal	770 unique values 0 missing
FCFP4_1024b913	numeric	2 unique values 0 missing
FCFP4_1024b707	numeric	2 unique values 0 missing
FCFP4_1024b116	numeric	2 unique values 0 missing
FCFP4_1024b851	numeric	2 unique values 0 missing
FCFP4_1024b621	numeric	2 unique values 0 missing
FCFP4_1024b367	numeric	2 unique values 0 missing
FCFP4_1024b429	numeric	2 unique values 0 missing
FCFP4_1024b764	numeric	2 unique values 0 missing
FCFP4_1024b79	numeric	2 unique values 0 missing
FCFP4_1024b283	numeric	2 unique values 0 missing
FCFP4_1024b107	numeric	2 unique values 0 missing
FCFP4_1024b869	numeric	2 unique values 0 missing
FCFP4_1024b375	numeric	2 unique values 0 missing
FCFP4_1024b524	numeric	2 unique values 0 missing
FCFP4_1024b352	numeric	2 unique values 0 missing
FCFP4_1024b587	numeric	2 unique values 0 missing
FCFP4_1024b349	numeric	2 unique values 0 missing
FCFP4_1024b208	numeric	2 unique values 0 missing
FCFP4_1024b911	numeric	2 unique values 0 missing
FCFP4_1024b25	numeric	2 unique values 0 missing
FCFP4_1024b17	numeric	2 unique values 0 missing
FCFP4_1024b622	numeric	2 unique values 0 missing
FCFP4_1024b671	numeric	2 unique values 0 missing
FCFP4_1024b891	numeric	2 unique values 0 missing
FCFP4_1024b424	numeric	2 unique values 0 missing
FCFP4_1024b972	numeric	2 unique values 0 missing
FCFP4_1024b202	numeric	2 unique values 0 missing
FCFP4_1024b610	numeric	2 unique values 0 missing
FCFP4_1024b619	numeric	2 unique values 0 missing
FCFP4_1024b616	numeric	2 unique values 0 missing
FCFP4_1024b694	numeric	2 unique values 0 missing
FCFP4_1024b738	numeric	2 unique values 0 missing
FCFP4_1024b563	numeric	2 unique values 0 missing
FCFP4_1024b825	numeric	2 unique values 0 missing
FCFP4_1024b219	numeric	2 unique values 0 missing
FCFP4_1024b176	numeric	2 unique values 0 missing
FCFP4_1024b553	numeric	2 unique values 0 missing
FCFP4_1024b124	numeric	2 unique values 0 missing
FCFP4_1024b151	numeric	2 unique values 0 missing
FCFP4_1024b569	numeric	2 unique values 0 missing
FCFP4_1024b734	numeric	2 unique values 0 missing
FCFP4_1024b736	numeric	2 unique values 0 missing
FCFP4_1024b787	numeric	2 unique values 0 missing
FCFP4_1024b705	numeric	2 unique values 0 missing
FCFP4_1024b381	numeric	2 unique values 0 missing
FCFP4_1024b396	numeric	2 unique values 0 missing
FCFP4_1024b313	numeric	2 unique values 0 missing
FCFP4_1024b715	numeric	2 unique values 0 missing
FCFP4_1024b842	numeric	2 unique values 0 missing
FCFP4_1024b150	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	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	2 unique values 0 missing
FCFP4_1024b101	numeric	2 unique values 0 missing
FCFP4_1024b1010	numeric	1 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	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	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	1 unique values 0 missing
FCFP4_1024b1024	numeric	1 unique values 0 missing
FCFP4_1024b103	numeric	2 unique values 0 missing
FCFP4_1024b104	numeric	1 unique values 0 missing
FCFP4_1024b105	numeric	2 unique values 0 missing
FCFP4_1024b106	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	2 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_1024b117	numeric	2 unique values 0 missing
FCFP4_1024b118	numeric	2 unique values 0 missing
FCFP4_1024b119	numeric	1 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_1024b125	numeric	1 unique values 0 missing
FCFP4_1024b126	numeric	1 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	1 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
FCFP4_1024b136	numeric	2 unique values 0 missing
FCFP4_1024b137	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	1 unique values 0 missing
FCFP4_1024b144	numeric	2 unique values 0 missing
FCFP4_1024b145	numeric	2 unique values 0 missing
FCFP4_1024b146	numeric	2 unique values 0 missing
FCFP4_1024b147	numeric	2 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_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	1 unique values 0 missing
FCFP4_1024b157	numeric	2 unique values 0 missing
FCFP4_1024b158	numeric	1 unique values 0 missing
FCFP4_1024b159	numeric	2 unique values 0 missing
FCFP4_1024b16	numeric	2 unique values 0 missing
FCFP4_1024b160	numeric	2 unique values 0 missing
FCFP4_1024b161	numeric	1 unique values 0 missing
FCFP4_1024b162	numeric	2 unique values 0 missing
FCFP4_1024b163	numeric	1 unique values 0 missing
FCFP4_1024b164	numeric	2 unique values 0 missing
FCFP4_1024b165	numeric	2 unique values 0 missing
FCFP4_1024b166	numeric	1 unique values 0 missing
FCFP4_1024b167	numeric	2 unique values 0 missing
FCFP4_1024b168	numeric	1 unique values 0 missing
FCFP4_1024b169	numeric	2 unique values 0 missing
FCFP4_1024b170	numeric	2 unique values 0 missing
FCFP4_1024b171	numeric	2 unique values 0 missing
FCFP4_1024b172	numeric	1 unique values 0 missing
FCFP4_1024b173	numeric	2 unique values 0 missing
FCFP4_1024b174	numeric	2 unique values 0 missing
FCFP4_1024b175	numeric	2 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

770

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.

MeanStdDevOfNumericAtts

0.14

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

6.85

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

MajorityClassSize

Number of instances belonging to the most frequent class.

MinKurtosisOfNumericAtts

-2

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.13

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

770

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

105.7

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

6.02

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

0.04

Third quartile of means among attributes of the numeric type.

MaxMutualInformation

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

MinSkewnessOfNumericAtts

-2.67

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

10.36

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

27.75

Maximum skewness among attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

17.01

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

0.19

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

MaxStdDevOfNumericAtts

1.3

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

150.14

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

0.1

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

4.36

First quartile of skewness among attributes of the numeric type.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.05

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

AutoCorrelation

-0.11

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

45.05

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

Dimensionality

0.2

Number of attributes divided by the number of instances.

MeanSkewnessOfNumericAtts

9.47

Mean skewness among attributes of the numeric 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.

Show all 62 properties