Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2714

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2714

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: CHEMBL2714 (TID: CHEMBL2714), and it has 226 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)numeric108 unique values
0 missing
molecule_id (row identifier)nominal226 unique values
0 missing
AMWnumeric167 unique values
0 missing
C.numeric73 unique values
0 missing
H.numeric90 unique values
0 missing
Menumeric29 unique values
0 missing
Minumeric27 unique values
0 missing
Mpnumeric62 unique values
0 missing
Mvnumeric82 unique values
0 missing
MWnumeric173 unique values
0 missing
N.numeric59 unique values
0 missing
nABnumeric15 unique values
0 missing
nATnumeric70 unique values
0 missing
nBnumeric1 unique values
0 missing
nBMnumeric30 unique values
0 missing
nBOnumeric48 unique values
0 missing
nBRnumeric2 unique values
0 missing
nBTnumeric73 unique values
0 missing
nCnumeric37 unique values
0 missing
nCLnumeric2 unique values
0 missing
nCspnumeric1 unique values
0 missing
nCsp2numeric26 unique values
0 missing
nCsp3numeric24 unique values
0 missing
nDBnumeric10 unique values
0 missing
nFnumeric2 unique values
0 missing
nHnumeric44 unique values
0 missing
nHetnumeric18 unique values
0 missing
nHMnumeric4 unique values
0 missing
nInumeric1 unique values
0 missing
nNnumeric11 unique values
0 missing
nOnumeric10 unique values
0 missing
nPnumeric2 unique values
0 missing
nSnumeric4 unique values
0 missing
nSKnumeric45 unique values
0 missing
nTBnumeric1 unique values
0 missing
nXnumeric3 unique values
0 missing
O.numeric46 unique values
0 missing
RBFnumeric67 unique values
0 missing
RBNnumeric22 unique values
0 missing
SCBOnumeric79 unique values
0 missing
Senumeric173 unique values
0 missing
Sinumeric173 unique values
0 missing
Spnumeric173 unique values
0 missing
Svnumeric174 unique values
0 missing
X.numeric6 unique values
0 missing

62 properties

226
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.
46.96
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.
-1.08
Minimum skewness among attributes of the numeric type.
2.22
Percentage of nominal attributes.
0.73
Third quartile of skewness among attributes of the numeric type.
15.03
Maximum skewness among attributes of the numeric type.
0
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
9.02
Third quartile of standard deviation of attributes of the numeric type.
143.99
Maximum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
-0.11
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.
0.18
First quartile of means among attributes of the numeric type.
15
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.
37.37
Mean of means among attributes of the numeric type.
0.38
First quartile of skewness among attributes of the numeric type.
-0.3
Average class difference between consecutive instances.
Average mutual information between the nominal attributes and the target attribute.
0.12
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.
0.2
Number of attributes divided by the number of instances.
Average number of distinct values among the attributes of the nominal type.
0.31
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.
1.74
Mean skewness among attributes of the numeric type.
6.46
Second quartile (Median) of means among attributes of the numeric type.
Percentage of instances belonging to the most frequent class.
8.1
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.
0.48
Second quartile (Median) of skewness among attributes of the numeric type.
Maximum entropy among attributes.
-0.66
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
1.61
Second quartile (Median) of standard deviation of attributes of the numeric type.
Third quartile of entropy among attributes.
226
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.
2.46
Third quartile of kurtosis among attributes of the numeric type.
651.24
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
0 runs - estimation_procedure: 50 times Clustering
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