Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2099

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2099

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: CHEMBL2099 (TID: CHEMBL2099), and it has 53 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)numeric33 unique values
0 missing
molecule_id (row identifier)nominal53 unique values
0 missing
AMWnumeric43 unique values
0 missing
C.numeric24 unique values
0 missing
H.numeric23 unique values
0 missing
Menumeric18 unique values
0 missing
Minumeric15 unique values
0 missing
Mpnumeric23 unique values
0 missing
Mvnumeric24 unique values
0 missing
MWnumeric46 unique values
0 missing
N.numeric25 unique values
0 missing
nABnumeric7 unique values
0 missing
nATnumeric29 unique values
0 missing
nBnumeric2 unique values
0 missing
nBMnumeric11 unique values
0 missing
nBOnumeric17 unique values
0 missing
nBRnumeric2 unique values
0 missing
nBTnumeric29 unique values
0 missing
nCnumeric15 unique values
0 missing
nCLnumeric1 unique values
0 missing
nCspnumeric1 unique values
0 missing
nCsp2numeric11 unique values
0 missing
nCsp3numeric14 unique values
0 missing
nDBnumeric6 unique values
0 missing
nFnumeric1 unique values
0 missing
nHnumeric22 unique values
0 missing
nHetnumeric8 unique values
0 missing
nHMnumeric3 unique values
0 missing
nInumeric1 unique values
0 missing
nNnumeric8 unique values
0 missing
nOnumeric7 unique values
0 missing
nPnumeric1 unique values
0 missing
nSnumeric3 unique values
0 missing
nSKnumeric16 unique values
0 missing
nTBnumeric1 unique values
0 missing
nXnumeric2 unique values
0 missing
O.numeric30 unique values
0 missing
RBFnumeric31 unique values
0 missing
RBNnumeric13 unique values
0 missing
SCBOnumeric21 unique values
0 missing
Senumeric46 unique values
0 missing
Sinumeric46 unique values
0 missing
Spnumeric46 unique values
0 missing
Svnumeric40 unique values
0 missing
X.numeric2 unique values
0 missing

62 properties

53
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.
47.26
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.
-3.49
Minimum skewness among attributes of the numeric type.
2.22
Percentage of nominal attributes.
3.72
Third quartile of skewness among attributes of the numeric type.
7.28
Maximum skewness among attributes of the numeric type.
0
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
9.16
Third quartile of standard deviation of attributes of the numeric type.
150.64
Maximum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
10.24
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.
0.17
First quartile of means among attributes of the numeric type.
18.46
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.
37.16
Mean of means among attributes of the numeric type.
0.6
First quartile of skewness among attributes of the numeric type.
0.35
Average class difference between consecutive instances.
Average mutual information between the nominal attributes and the target attribute.
0.06
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.
0.85
Number of attributes divided by the number of instances.
Average number of distinct values among the attributes of the nominal type.
15.58
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.
2.32
Mean skewness among attributes of the numeric type.
7.48
Second quartile (Median) of means among attributes of the numeric type.
Percentage of instances belonging to the most frequent class.
8.09
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.
2.73
Second quartile (Median) of skewness among attributes of the numeric type.
Maximum entropy among attributes.
-0.03
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
1.65
Second quartile (Median) of standard deviation of attributes of the numeric type.
Third quartile of entropy among attributes.
53
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.
26.12
Third quartile of kurtosis among attributes of the numeric type.
666.3
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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