Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4080

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4080

deactivated ARFF Publicly available Visibility: public Uploaded 04-04-2016 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: CHEMBL4080 (TID: CHEMBL4080), and it has 262 rows and 43 features (including IDs and class feature: molecule_id and pXC50). The features represent Molecular Descriptors which were generated from SMILES strings (with imputation of missing values if they exist).

45 features

pXC50 (target)numeric193 unique values
0 missing
molecule_id (row identifier)nominal262 unique values
0 missing
AMWnumeric185 unique values
0 missing
C.numeric86 unique values
0 missing
H.numeric108 unique values
0 missing
Menumeric66 unique values
0 missing
Minumeric50 unique values
0 missing
Mpnumeric83 unique values
0 missing
Mvnumeric101 unique values
0 missing
MWnumeric197 unique values
0 missing
N.numeric73 unique values
0 missing
nABnumeric14 unique values
0 missing
nATnumeric55 unique values
0 missing
nBnumeric1 unique values
0 missing
nBMnumeric24 unique values
0 missing
nBOnumeric35 unique values
0 missing
nBRnumeric1 unique values
0 missing
nBTnumeric56 unique values
0 missing
nCnumeric29 unique values
0 missing
nCLnumeric3 unique values
0 missing
nCspnumeric2 unique values
0 missing
nCsp2numeric27 unique values
0 missing
nCsp3numeric22 unique values
0 missing
nDBnumeric10 unique values
0 missing
nFnumeric7 unique values
0 missing
nHnumeric36 unique values
0 missing
nHetnumeric23 unique values
0 missing
nHMnumeric3 unique values
0 missing
nInumeric1 unique values
0 missing
nNnumeric13 unique values
0 missing
nOnumeric11 unique values
0 missing
nPnumeric1 unique values
0 missing
nSnumeric3 unique values
0 missing
nSKnumeric34 unique values
0 missing
nTBnumeric2 unique values
0 missing
nXnumeric7 unique values
0 missing
O.numeric64 unique values
0 missing
RBFnumeric95 unique values
0 missing
RBNnumeric20 unique values
0 missing
SCBOnumeric65 unique values
0 missing
Senumeric199 unique values
0 missing
Sinumeric198 unique values
0 missing
Spnumeric193 unique values
0 missing
Svnumeric198 unique values
0 missing
X.numeric43 unique values
0 missing

62 properties

262
Number of instances (rows) of the dataset.
45
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.
44
Number of numeric attributes.
1
Number of nominal attributes.
35.11
Third quartile of means among attributes of the numeric type.
Maximum mutual information between the nominal attributes and the target attribute.
The minimal number of distinct values among attributes of the nominal type.
97.78
Percentage of numeric 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.
-0.87
Minimum skewness among attributes of the numeric type.
2.22
Percentage of nominal attributes.
6.18
Third quartile of skewness among attributes of the numeric type.
6.49
Maximum skewness among attributes of the numeric type.
0
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
15.22
Third quartile of standard deviation of attributes of the numeric type.
237.28
Maximum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
0.19
First quartile of kurtosis 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.
Number of instances belonging to the least frequent class.
0.64
First quartile of means among attributes of the numeric type.
23.63
Mean kurtosis among attributes of the numeric type.
0
Number of binary attributes.
First quartile of mutual information between the nominal attributes and the target attribute.
26.51
Mean of means among attributes of the numeric type.
0.61
First quartile of skewness among attributes of the numeric type.
0.24
Average class difference between consecutive instances.
Average mutual information between the nominal attributes and the target attribute.
0.2
First quartile of standard deviation of attributes of the numeric type.
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.
Second quartile (Median) of entropy among attributes.
0.17
Number of attributes divided by the number of instances.
Average number of distinct values among the attributes of the nominal type.
22.44
Second quartile (Median) of kurtosis 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.
3.41
Mean skewness among attributes of the numeric type.
6.72
Second quartile (Median) of means among attributes of the numeric type.
Percentage of instances belonging to the most frequent class.
13.05
Mean standard deviation of attributes of the numeric type.
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
Number of instances belonging to the most frequent class.
Minimal entropy among attributes.
4.01
Second quartile (Median) of skewness among attributes of the numeric type.
Maximum entropy among attributes.
-0.74
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
2.93
Second quartile (Median) of standard deviation of attributes of the numeric type.
Third quartile of entropy among attributes.
52.3
Maximum kurtosis among attributes of the numeric type.
0
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
48.52
Third quartile of kurtosis among attributes of the numeric type.
457.62
Maximum of means among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
0
Percentage of missing values.

3 tasks

0 runs - estimation_procedure: 50 times Clustering
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