Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4235

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4235

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: 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)numeric881 unique values
0 missing
molecule_id (row identifier)nominal1851 unique values
0 missing
FCFP4_1024b504numeric2 unique values
0 missing
FCFP4_1024b183numeric2 unique values
0 missing
FCFP4_1024b925numeric2 unique values
0 missing
FCFP4_1024b446numeric2 unique values
0 missing
FCFP4_1024b2numeric2 unique values
0 missing
FCFP4_1024b800numeric2 unique values
0 missing
FCFP4_1024b395numeric2 unique values
0 missing
FCFP4_1024b208numeric2 unique values
0 missing
FCFP4_1024b235numeric2 unique values
0 missing
FCFP4_1024b588numeric2 unique values
0 missing
FCFP4_1024b787numeric2 unique values
0 missing
FCFP4_1024b137numeric2 unique values
0 missing
FCFP4_1024b553numeric2 unique values
0 missing
FCFP4_1024b976numeric2 unique values
0 missing
FCFP4_1024b731numeric2 unique values
0 missing
FCFP4_1024b298numeric2 unique values
0 missing
FCFP4_1024b679numeric2 unique values
0 missing
FCFP4_1024b374numeric2 unique values
0 missing
FCFP4_1024b444numeric2 unique values
0 missing
FCFP4_1024b784numeric2 unique values
0 missing
FCFP4_1024b1006numeric2 unique values
0 missing
FCFP4_1024b697numeric2 unique values
0 missing
FCFP4_1024b69numeric2 unique values
0 missing
FCFP4_1024b348numeric2 unique values
0 missing
FCFP4_1024b203numeric2 unique values
0 missing
FCFP4_1024b187numeric2 unique values
0 missing
FCFP4_1024b492numeric2 unique values
0 missing
FCFP4_1024b416numeric2 unique values
0 missing
FCFP4_1024b986numeric2 unique values
0 missing
FCFP4_1024b1002numeric2 unique values
0 missing
FCFP4_1024b669numeric2 unique values
0 missing
FCFP4_1024b246numeric2 unique values
0 missing
FCFP4_1024b4numeric2 unique values
0 missing
FCFP4_1024b106numeric2 unique values
0 missing
FCFP4_1024b55numeric2 unique values
0 missing
FCFP4_1024b700numeric2 unique values
0 missing
FCFP4_1024b847numeric2 unique values
0 missing
FCFP4_1024b507numeric2 unique values
0 missing
FCFP4_1024b649numeric2 unique values
0 missing
FCFP4_1024b891numeric2 unique values
0 missing
FCFP4_1024b240numeric2 unique values
0 missing
FCFP4_1024b490numeric2 unique values
0 missing
FCFP4_1024b325numeric2 unique values
0 missing
FCFP4_1024b142numeric2 unique values
0 missing
FCFP4_1024b714numeric2 unique values
0 missing
FCFP4_1024b377numeric2 unique values
0 missing
FCFP4_1024b18numeric2 unique values
0 missing
FCFP4_1024b908numeric2 unique values
0 missing
FCFP4_1024b453numeric2 unique values
0 missing
FCFP4_1024b576numeric2 unique values
0 missing
FCFP4_1024b357numeric2 unique values
0 missing
FCFP4_1024b57numeric2 unique values
0 missing
FCFP4_1024b647numeric2 unique values
0 missing
FCFP4_1024b759numeric2 unique values
0 missing
FCFP4_1024b615numeric2 unique values
0 missing
FCFP4_1024b164numeric2 unique values
0 missing
FCFP4_1024b815numeric2 unique values
0 missing
FCFP4_1024b603numeric2 unique values
0 missing
FCFP4_1024b542numeric2 unique values
0 missing
FCFP4_1024b616numeric2 unique values
0 missing
FCFP4_1024b33numeric2 unique values
0 missing
FCFP4_1024b302numeric2 unique values
0 missing
FCFP4_1024b703numeric2 unique values
0 missing
FCFP4_1024b762numeric2 unique values
0 missing
FCFP4_1024b729numeric2 unique values
0 missing
FCFP4_1024b625numeric2 unique values
0 missing
FCFP4_1024b405numeric2 unique values
0 missing
FCFP4_1024b461numeric2 unique values
0 missing
FCFP4_1024b760numeric2 unique values
0 missing
FCFP4_1024b143numeric2 unique values
0 missing
FCFP4_1024b538numeric2 unique values
0 missing
FCFP4_1024b564numeric2 unique values
0 missing
FCFP4_1024b924numeric2 unique values
0 missing
FCFP4_1024b508numeric2 unique values
0 missing
FCFP4_1024b381numeric2 unique values
0 missing
FCFP4_1024b20numeric2 unique values
0 missing
FCFP4_1024b42numeric2 unique values
0 missing
FCFP4_1024b252numeric2 unique values
0 missing
FCFP4_1024b702numeric2 unique values
0 missing
FCFP4_1024b280numeric2 unique values
0 missing
FCFP4_1024b599numeric2 unique values
0 missing
FCFP4_1024b540numeric2 unique values
0 missing
FCFP4_1024b80numeric2 unique values
0 missing
FCFP4_1024b201numeric2 unique values
0 missing
FCFP4_1024b598numeric2 unique values
0 missing
FCFP4_1024b118numeric2 unique values
0 missing
FCFP4_1024b485numeric2 unique values
0 missing
FCFP4_1024b860numeric2 unique values
0 missing
FCFP4_1024b99numeric2 unique values
0 missing
FCFP4_1024b227numeric2 unique values
0 missing
FCFP4_1024b269numeric2 unique values
0 missing
FCFP4_1024b396numeric2 unique values
0 missing
FCFP4_1024b1numeric1 unique values
0 missing
FCFP4_1024b10numeric2 unique values
0 missing
FCFP4_1024b100numeric2 unique values
0 missing
FCFP4_1024b1000numeric2 unique values
0 missing
FCFP4_1024b1001numeric2 unique values
0 missing
FCFP4_1024b1003numeric2 unique values
0 missing
FCFP4_1024b1004numeric2 unique values
0 missing
FCFP4_1024b1005numeric1 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_1024b1012numeric2 unique values
0 missing
FCFP4_1024b1013numeric2 unique values
0 missing
FCFP4_1024b1014numeric1 unique values
0 missing
FCFP4_1024b1015numeric2 unique values
0 missing
FCFP4_1024b1016numeric2 unique values
0 missing
FCFP4_1024b1017numeric1 unique values
0 missing
FCFP4_1024b1018numeric2 unique values
0 missing
FCFP4_1024b1019numeric2 unique values
0 missing
FCFP4_1024b102numeric2 unique values
0 missing
FCFP4_1024b1020numeric2 unique values
0 missing
FCFP4_1024b1021numeric2 unique values
0 missing
FCFP4_1024b1022numeric1 unique values
0 missing
FCFP4_1024b1023numeric2 unique values
0 missing
FCFP4_1024b1024numeric1 unique values
0 missing
FCFP4_1024b103numeric1 unique values
0 missing
FCFP4_1024b104numeric2 unique values
0 missing
FCFP4_1024b105numeric2 unique values
0 missing
FCFP4_1024b107numeric2 unique values
0 missing
FCFP4_1024b108numeric2 unique values
0 missing
FCFP4_1024b109numeric2 unique values
0 missing
FCFP4_1024b11numeric2 unique values
0 missing
FCFP4_1024b110numeric2 unique values
0 missing
FCFP4_1024b111numeric2 unique values
0 missing
FCFP4_1024b112numeric1 unique values
0 missing
FCFP4_1024b113numeric2 unique values
0 missing
FCFP4_1024b114numeric2 unique values
0 missing
FCFP4_1024b115numeric2 unique values
0 missing
FCFP4_1024b116numeric2 unique values
0 missing
FCFP4_1024b117numeric2 unique values
0 missing
FCFP4_1024b119numeric2 unique values
0 missing
FCFP4_1024b12numeric2 unique values
0 missing
FCFP4_1024b120numeric2 unique values
0 missing
FCFP4_1024b121numeric2 unique values
0 missing
FCFP4_1024b122numeric2 unique values
0 missing
FCFP4_1024b123numeric2 unique values
0 missing
FCFP4_1024b124numeric2 unique values
0 missing
FCFP4_1024b125numeric1 unique values
0 missing
FCFP4_1024b126numeric2 unique values
0 missing
FCFP4_1024b127numeric2 unique values
0 missing
FCFP4_1024b128numeric2 unique values
0 missing
FCFP4_1024b129numeric2 unique values
0 missing
FCFP4_1024b13numeric2 unique values
0 missing
FCFP4_1024b130numeric2 unique values
0 missing
FCFP4_1024b131numeric2 unique values
0 missing
FCFP4_1024b132numeric2 unique values
0 missing
FCFP4_1024b133numeric2 unique values
0 missing
FCFP4_1024b134numeric2 unique values
0 missing
FCFP4_1024b135numeric2 unique values
0 missing

62 properties

1851
Number of instances (rows) of the dataset.
156
Number of attributes (columns) of the dataset.
0
Number of distinct values of the target attribute (if it is nominal).
0
Number of missing values in the dataset.
0
Number of instances with at least one value missing.
155
Number of numeric attributes.
1
Number of nominal attributes.
20.28
Second quartile (Median) of kurtosis among attributes of the numeric type.
0.08
Number of attributes divided by the number of instances.
Average number of distinct values among the attributes of the nominal type.
0.04
Second quartile (Median) of means among attributes of the numeric type.
Number of attributes needed to optimally describe the class (under the assumption of independence among attributes). Equals ClassEntropy divided by MeanMutualInformation.
8.36
Mean skewness among attributes of the numeric type.
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
Percentage of instances belonging to the most frequent class.
0.21
Mean standard deviation of attributes of the numeric type.
4.72
Second quartile (Median) of skewness among attributes of the numeric type.
Number of instances belonging to the most frequent class.
Minimal entropy among attributes.
0
Percentage of binary attributes.
0.19
Second quartile (Median) of standard deviation of attributes of the numeric type.
Maximum entropy among attributes.
-2
Minimum kurtosis among attributes of the numeric type.
0
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
1851
Maximum kurtosis among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
0
Percentage of missing values.
69.76
Third quartile of kurtosis among attributes of the numeric type.
7.04
Maximum of means among attributes of the numeric type.
The minimal number of distinct values among attributes of the nominal type.
99.36
Percentage of numeric attributes.
0.11
Third quartile of means among attributes of the numeric type.
Maximum mutual information between the nominal attributes and the target attribute.
-3.2
Minimum skewness among attributes of the numeric type.
0.64
Percentage of nominal attributes.
Third quartile of mutual information between the nominal attributes and the target attribute.
The maximum number of distinct values among attributes of the nominal type.
0
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
8.45
Third quartile of skewness among attributes of the numeric type.
43.02
Maximum skewness among attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
3.9
First quartile of kurtosis among attributes of the numeric type.
0.31
Third quartile of standard deviation of attributes of the numeric type.
1.15
Maximum standard deviation of attributes of the numeric type.
Number of instances belonging to the least frequent class.
0.01
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
Average entropy of the attributes.
0
Number of binary attributes.
First quartile of mutual information between the nominal attributes and the target attribute.
173.58
Mean kurtosis among attributes of the numeric type.
2.38
First quartile of skewness among attributes of the numeric type.
0.15
Mean of means among attributes of the numeric type.
0.08
First quartile of standard deviation of attributes of the numeric type.
0.1
Average class difference between consecutive instances.
Average mutual information between the nominal attributes and the target attribute.
Second quartile (Median) of entropy among attributes.
Entropy of the target attribute values.
An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.

12 tasks

1 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
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