Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3285

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3285

deactivated ARFF Publicly available Visibility: public Uploaded 16-07-2016 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: CHEMBL3285 (TID: 11579), and it has 18 rows and 50 features (not including molecule IDs and class feature: molecule_id and pXC50). The features represent Molecular Descriptors which were generated from SMILES strings. Missing value imputation was applied to this dataset (By choosing the Median). Feature selection was also applied.

52 features

pXC50 (target)numeric18 unique values
0 missing
molecule_id (row identifier)nominal18 unique values
0 missing
Eig09_AEA.bo.numeric12 unique values
0 missing
Eig09_AEA.dm.numeric14 unique values
0 missing
Eig09_AEA.ri.numeric11 unique values
0 missing
Eig09_EAnumeric11 unique values
0 missing
Eig09_EA.ri.numeric12 unique values
0 missing
JGI3numeric13 unique values
0 missing
P_VSA_LogP_2numeric12 unique values
0 missing
SM03_AEA.dm.numeric11 unique values
0 missing
X4Avnumeric16 unique values
0 missing
Eig09_EA.bo.numeric13 unique values
0 missing
AACnumeric14 unique values
0 missing
AECCnumeric15 unique values
0 missing
ALOGPnumeric17 unique values
0 missing
ALOGP2numeric17 unique values
0 missing
AMRnumeric17 unique values
0 missing
AMWnumeric14 unique values
0 missing
ARRnumeric2 unique values
0 missing
ATS1enumeric15 unique values
0 missing
ATS1inumeric15 unique values
0 missing
ATS1mnumeric15 unique values
0 missing
ATS1pnumeric14 unique values
0 missing
ATS1snumeric15 unique values
0 missing
ATS1vnumeric15 unique values
0 missing
ATS2enumeric17 unique values
0 missing
ATS2inumeric17 unique values
0 missing
ATS2mnumeric17 unique values
0 missing
ATS2pnumeric16 unique values
0 missing
ATS2snumeric18 unique values
0 missing
ATS2vnumeric17 unique values
0 missing
ATS3enumeric18 unique values
0 missing
ATS3inumeric18 unique values
0 missing
ATS3mnumeric18 unique values
0 missing
ATS3pnumeric16 unique values
0 missing
ATS3snumeric18 unique values
0 missing
ATS3vnumeric17 unique values
0 missing
ATS4enumeric18 unique values
0 missing
ATS4inumeric18 unique values
0 missing
ATS4mnumeric18 unique values
0 missing
ATS4pnumeric18 unique values
0 missing
ATS4snumeric17 unique values
0 missing
ATS4vnumeric18 unique values
0 missing
ATS5enumeric17 unique values
0 missing
ATS5inumeric17 unique values
0 missing
ATS5mnumeric15 unique values
0 missing
ATS5pnumeric17 unique values
0 missing
ATS5snumeric17 unique values
0 missing
ATS5vnumeric17 unique values
0 missing
ATS6enumeric17 unique values
0 missing
ATS6inumeric18 unique values
0 missing
ATS6mnumeric18 unique values
0 missing

62 properties

18
Number of instances (rows) of the dataset.
52
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.
51
Number of numeric attributes.
1
Number of nominal 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.
Second quartile (Median) of entropy among attributes.
2.89
Number of attributes divided by the number of instances.
Average number of distinct values among the attributes of the nominal type.
-0.79
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.
-0.22
Mean skewness among attributes of the numeric type.
2.84
Second quartile (Median) of means among attributes of the numeric type.
Percentage of instances belonging to the most frequent class.
0.76
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.
-0.59
Second quartile (Median) of skewness among attributes of the numeric type.
Maximum entropy among attributes.
-1.82
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
0.39
Second quartile (Median) of standard deviation of attributes of the numeric type.
18
Maximum kurtosis among attributes of the numeric type.
-1.22
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
39.68
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.
-0.36
Third quartile of kurtosis 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.
98.08
Percentage of numeric attributes.
4.03
Third quartile of means among attributes of the numeric type.
The maximum number of distinct values among attributes of the nominal type.
-1.83
Minimum skewness among attributes of the numeric type.
1.92
Percentage of nominal attributes.
Third quartile of mutual information between the nominal attributes and the target attribute.
4.24
Maximum skewness among attributes of the numeric type.
0.02
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
0.46
Third quartile of skewness among attributes of the numeric type.
8.74
Maximum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
-1.14
First quartile of kurtosis among attributes of the numeric type.
0.69
Third quartile of standard deviation of attributes of the numeric type.
Average entropy of the attributes.
Number of instances belonging to the least frequent class.
1.38
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
-0.05
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.
3.64
Mean of means among attributes of the numeric type.
-0.78
First quartile of skewness among attributes of the numeric type.
0.42
Average class difference between consecutive instances.
Average mutual information between the nominal attributes and the target attribute.
0.28
First quartile of standard deviation of attributes of the numeric type.

12 tasks

2 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