Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4581

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4581

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: CHEMBL4581 (TID: CHEMBL4581), and it has 876 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)numeric555 unique values
0 missing
molecule_id (row identifier)nominal876 unique values
0 missing
AMWnumeric573 unique values
0 missing
C.numeric121 unique values
0 missing
H.numeric168 unique values
0 missing
Menumeric97 unique values
0 missing
Minumeric70 unique values
0 missing
Mpnumeric117 unique values
0 missing
Mvnumeric134 unique values
0 missing
MWnumeric614 unique values
0 missing
N.numeric93 unique values
0 missing
nABnumeric19 unique values
0 missing
nATnumeric59 unique values
0 missing
nBnumeric1 unique values
0 missing
nBMnumeric26 unique values
0 missing
nBOnumeric39 unique values
0 missing
nBRnumeric2 unique values
0 missing
nBTnumeric61 unique values
0 missing
nCnumeric33 unique values
0 missing
nCLnumeric5 unique values
0 missing
nCspnumeric2 unique values
0 missing
nCsp2numeric27 unique values
0 missing
nCsp3numeric18 unique values
0 missing
nDBnumeric7 unique values
0 missing
nFnumeric6 unique values
0 missing
nHnumeric34 unique values
0 missing
nHetnumeric14 unique values
0 missing
nHMnumeric6 unique values
0 missing
nInumeric2 unique values
0 missing
nNnumeric7 unique values
0 missing
nOnumeric9 unique values
0 missing
nPnumeric1 unique values
0 missing
nSnumeric4 unique values
0 missing
nSKnumeric37 unique values
0 missing
nTBnumeric2 unique values
0 missing
nXnumeric8 unique values
0 missing
O.numeric86 unique values
0 missing
RBFnumeric144 unique values
0 missing
RBNnumeric15 unique values
0 missing
SCBOnumeric78 unique values
0 missing
Senumeric625 unique values
0 missing
Sinumeric632 unique values
0 missing
Spnumeric595 unique values
0 missing
Svnumeric630 unique values
0 missing
X.numeric86 unique values
0 missing

62 properties

876
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.
28.6
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.
-0.88
Minimum skewness among attributes of the numeric type.
2.22
Percentage of nominal attributes.
1.2
Third quartile of skewness among attributes of the numeric type.
20.89
Maximum skewness among attributes of the numeric type.
0
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
5.58
Third quartile of standard deviation of attributes of the numeric type.
81.33
Maximum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
0.31
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.
0.68
First quartile of means among attributes of the numeric type.
21.89
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.
22.03
Mean of means among attributes of the numeric type.
0.08
First quartile of skewness among attributes of the numeric type.
-0.02
Average class difference between consecutive instances.
Average mutual information between the nominal attributes and the target attribute.
0.26
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.
0.05
Number of attributes divided by the number of instances.
Average number of distinct values among the attributes of the nominal type.
1.01
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.
1.83
Mean skewness among attributes of the numeric type.
4.81
Second quartile (Median) of means among attributes of the numeric type.
Percentage of instances belonging to the most frequent class.
5.05
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.
0.45
Second quartile (Median) of skewness among attributes of the numeric type.
Maximum entropy among attributes.
-0.83
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
2.37
Second quartile (Median) of standard deviation of attributes of the numeric type.
Third quartile of entropy among attributes.
435.49
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.
4.35
Third quartile of kurtosis among attributes of the numeric type.
376.92
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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