Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3242

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3242

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 by Noureddin Sadawi
0 likes downloaded by 0 people , 0 total downloads 0 issues 0 downvotes
Issue #Downvotes for this reason By


Loading wiki
Help us complete this description Edit
This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL3242 (TID: 12209), and it has 949 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)numeric549 unique values
0 missing
molecule_id (row identifier)nominal949 unique values
0 missing
AMWnumeric662 unique values
0 missing
C.numeric188 unique values
0 missing
H.numeric212 unique values
0 missing
Menumeric121 unique values
0 missing
Minumeric87 unique values
0 missing
Mpnumeric202 unique values
0 missing
Mvnumeric200 unique values
0 missing
MWnumeric705 unique values
0 missing
N.numeric127 unique values
0 missing
nABnumeric17 unique values
0 missing
nATnumeric86 unique values
0 missing
nBnumeric2 unique values
0 missing
nBMnumeric31 unique values
0 missing
nBOnumeric55 unique values
0 missing
nBRnumeric2 unique values
0 missing
nBTnumeric89 unique values
0 missing
nCnumeric36 unique values
0 missing
nCLnumeric4 unique values
0 missing
nCspnumeric3 unique values
0 missing
nCsp2numeric30 unique values
0 missing
nCsp3numeric20 unique values
0 missing
nDBnumeric12 unique values
0 missing
nFnumeric7 unique values
0 missing
nHnumeric44 unique values
0 missing
nHetnumeric28 unique values
0 missing
nHMnumeric7 unique values
0 missing
nInumeric2 unique values
0 missing
nNnumeric11 unique values
0 missing
nOnumeric18 unique values
0 missing
nPnumeric3 unique values
0 missing
nSnumeric6 unique values
0 missing
nSKnumeric53 unique values
0 missing
nTBnumeric2 unique values
0 missing
nXnumeric7 unique values
0 missing
O.numeric160 unique values
0 missing
RBFnumeric182 unique values
0 missing
RBNnumeric24 unique values
0 missing
SCBOnumeric110 unique values
0 missing
Senumeric711 unique values
0 missing
Sinumeric711 unique values
0 missing
Spnumeric693 unique values
0 missing
Svnumeric709 unique values
0 missing
X.numeric70 unique values
0 missing

62 properties

949
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.
8.64
Mean standard deviation of 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.
Minimal entropy among attributes.
1.24
Second quartile (Median) of skewness among attributes of the numeric type.
Number of instances belonging to the most frequent class.
-0.88
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
4.15
Second quartile (Median) of standard deviation of attributes of the numeric type.
Maximum entropy among attributes.
0.01
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
131.28
Maximum kurtosis among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
0
Percentage of missing values.
3.67
Third quartile of kurtosis among attributes of the numeric type.
357.27
Maximum of means among attributes of the numeric type.
The minimal number of distinct values among attributes of the nominal type.
97.78
Percentage of numeric attributes.
24.45
Third quartile of means among attributes of the numeric type.
Maximum mutual information between the nominal attributes and the target attribute.
-0.56
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.
0.02
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
1.82
Third quartile of skewness among attributes of the numeric type.
11.53
Maximum skewness among attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
1.1
First quartile of kurtosis among attributes of the numeric type.
8.04
Third quartile of standard deviation of attributes of the numeric type.
158.21
Maximum standard deviation of attributes of the numeric type.
Average entropy of the attributes.
Number of instances belonging to the least frequent class.
0.66
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
11.15
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.
19.82
Mean of means among attributes of the numeric type.
0.65
First quartile of skewness among attributes of the numeric type.
Average mutual information between the nominal attributes and the target attribute.
0.34
First quartile of standard deviation of attributes of the numeric type.
0.15
Average class difference between consecutive instances.
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.
Entropy of the target attribute values.
Average number of distinct values among the attributes of the nominal type.
2.13
Second quartile (Median) of kurtosis among attributes of the numeric type.
0.05
Number of attributes divided by the number of instances.
2.04
Mean skewness among attributes of the numeric type.
5.95
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.

12 tasks

1 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
Define a new task