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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1835

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1835

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: CHEMBL1835 (TID: 248), and it has 923 rows and 43 features (not including molecule IDs and class feature: molecule_id and pXC50). The features represent Basic Molecular Descriptors which were generated from SMILES strings. Missing value imputation was applied to this dataset (By choosing the Median).

45 features

pXC50 (target)numeric328 unique values
0 missing
molecule_id (row identifier)nominal923 unique values
0 missing
AMWnumeric520 unique values
0 missing
C.numeric136 unique values
0 missing
H.numeric164 unique values
0 missing
Menumeric70 unique values
0 missing
Minumeric54 unique values
0 missing
Mpnumeric139 unique values
0 missing
Mvnumeric147 unique values
0 missing
MWnumeric592 unique values
0 missing
N.numeric104 unique values
0 missing
nABstring21 unique values
0 missing
nATstring90 unique values
0 missing
nBstring2 unique values
0 missing
nBMstring34 unique values
0 missing
nBOstring58 unique values
0 missing
nBRstring3 unique values
0 missing
nBTstring92 unique values
0 missing
nCstring44 unique values
0 missing
nCLstring7 unique values
0 missing
nCspstring5 unique values
0 missing
nCsp2string32 unique values
0 missing
nCsp3string24 unique values
0 missing
nDBstring9 unique values
0 missing
nFstring5 unique values
0 missing
nHstring51 unique values
0 missing
nHetstring16 unique values
0 missing
nHMstring8 unique values
0 missing
nIstring3 unique values
0 missing
nNstring10 unique values
0 missing
nOstring13 unique values
0 missing
nPstring3 unique values
0 missing
nSstring4 unique values
0 missing
nSKstring51 unique values
0 missing
nTBstring5 unique values
0 missing
nXstring7 unique values
0 missing
O.numeric104 unique values
0 missing
RBFnumeric164 unique values
0 missing
RBNstring25 unique values
0 missing
SCBOnumeric118 unique values
0 missing
Senumeric585 unique values
0 missing
Sinumeric596 unique values
0 missing
Spnumeric582 unique values
0 missing
Svnumeric595 unique values
0 missing
X.numeric45 unique values
0 missing

62 properties

923
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.
18
Number of numeric attributes.
1
Number of nominal attributes.
3.32
Second quartile (Median) of kurtosis among attributes of the numeric type.
0.05
Number of attributes divided by the number of instances.
Average number of distinct values among the attributes of the nominal type.
7.19
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.
1.06
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.
13.11
Mean standard deviation of attributes of the numeric type.
1.08
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.
2.63
Second quartile (Median) of standard deviation of attributes of the numeric type.
Maximum entropy among attributes.
-0.61
Minimum kurtosis among attributes of the numeric type.
0.16
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
37.51
Maximum kurtosis among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
0
Percentage of missing values.
7.18
Third quartile of kurtosis among attributes of the numeric type.
400.12
Maximum of means among attributes of the numeric type.
The minimal number of distinct values among attributes of the nominal type.
40
Percentage of numeric attributes.
42.68
Third quartile of means among attributes of the numeric type.
Maximum mutual information between the nominal attributes and the target attribute.
-0.48
Minimum skewness among attributes of the numeric type.
2.22
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.
0.01
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
1.5
Third quartile of skewness among attributes of the numeric type.
4.98
Maximum skewness among attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
1.59
First quartile of kurtosis among attributes of the numeric type.
12.73
Third quartile of standard deviation of attributes of the numeric type.
141.26
Maximum standard deviation of attributes of the numeric type.
Number of instances belonging to the least frequent class.
0.93
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.
5.89
Mean kurtosis among attributes of the numeric type.
0.29
First quartile of skewness among attributes of the numeric type.
41.04
Mean of means among attributes of the numeric type.
0.04
First quartile of standard deviation of attributes of the numeric type.
-0.09
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

0 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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