Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1163129

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1163129

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 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: CHEMBL1163129 (TID: 103458), and it has 72 rows and 130 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.

132 features

pXC50 (target)numeric15 unique values
0 missing
molecule_id (row identifier)nominal72 unique values
0 missing
ATS2inumeric70 unique values
0 missing
SpMin6_Bh.m.numeric64 unique values
0 missing
ATSC5mnumeric72 unique values
0 missing
ATSC6vnumeric72 unique values
0 missing
SpMin5_Bh.m.numeric65 unique values
0 missing
ATS2enumeric68 unique values
0 missing
ATS4enumeric70 unique values
0 missing
ATS4inumeric72 unique values
0 missing
ATSC2vnumeric72 unique values
0 missing
SpMin7_Bh.i.numeric62 unique values
0 missing
SpMin5_Bh.s.numeric60 unique values
0 missing
AACnumeric67 unique values
0 missing
AECCnumeric72 unique values
0 missing
ALOGPnumeric72 unique values
0 missing
ALOGP2numeric72 unique values
0 missing
AMRnumeric72 unique values
0 missing
AMWnumeric68 unique values
0 missing
ARRnumeric60 unique values
0 missing
ATS1enumeric69 unique values
0 missing
ATS1inumeric68 unique values
0 missing
ATS1mnumeric69 unique values
0 missing
ATS1pnumeric67 unique values
0 missing
ATS1snumeric67 unique values
0 missing
ATS1vnumeric66 unique values
0 missing
ATS2mnumeric70 unique values
0 missing
ATS2pnumeric69 unique values
0 missing
ATS2snumeric72 unique values
0 missing
ATS2vnumeric71 unique values
0 missing
ATS3enumeric72 unique values
0 missing
ATS3inumeric69 unique values
0 missing
ATS3mnumeric69 unique values
0 missing
ATS3pnumeric69 unique values
0 missing
ATS3snumeric66 unique values
0 missing
ATS3vnumeric69 unique values
0 missing
ATS4mnumeric69 unique values
0 missing
ATS4pnumeric68 unique values
0 missing
ATS4snumeric71 unique values
0 missing
ATS4vnumeric71 unique values
0 missing
ATS5enumeric70 unique values
0 missing
ATS5inumeric71 unique values
0 missing
ATS5mnumeric70 unique values
0 missing
ATS5pnumeric71 unique values
0 missing
ATS5snumeric71 unique values
0 missing
ATS5vnumeric71 unique values
0 missing
ATS6enumeric68 unique values
0 missing
ATS6inumeric70 unique values
0 missing
ATS6mnumeric69 unique values
0 missing
ATS6pnumeric71 unique values
0 missing
ATS6snumeric71 unique values
0 missing
ATS6vnumeric70 unique values
0 missing
ATS7enumeric71 unique values
0 missing
ATS7inumeric71 unique values
0 missing
ATS7mnumeric71 unique values
0 missing
ATS7pnumeric71 unique values
0 missing
ATS7snumeric70 unique values
0 missing
ATS7vnumeric71 unique values
0 missing
ATS8enumeric69 unique values
0 missing
ATS8inumeric71 unique values
0 missing
ATS8mnumeric71 unique values
0 missing
ATS8pnumeric71 unique values
0 missing
ATS8snumeric72 unique values
0 missing
ATS8vnumeric70 unique values
0 missing
ATSC1enumeric65 unique values
0 missing
ATSC1inumeric68 unique values
0 missing
ATSC1mnumeric71 unique values
0 missing
ATSC1pnumeric71 unique values
0 missing
ATSC1snumeric72 unique values
0 missing
ATSC1vnumeric71 unique values
0 missing
ATSC2enumeric65 unique values
0 missing
ATSC2inumeric69 unique values
0 missing
ATSC2mnumeric71 unique values
0 missing
ATSC2pnumeric71 unique values
0 missing
ATSC2snumeric72 unique values
0 missing
ATSC3enumeric70 unique values
0 missing
ATSC3inumeric71 unique values
0 missing
ATSC3mnumeric72 unique values
0 missing
ATSC3pnumeric72 unique values
0 missing
ATSC3snumeric72 unique values
0 missing
ATSC3vnumeric71 unique values
0 missing
ATSC4enumeric67 unique values
0 missing
ATSC4inumeric70 unique values
0 missing
ATSC4mnumeric72 unique values
0 missing
ATSC4pnumeric72 unique values
0 missing
ATSC4snumeric72 unique values
0 missing
ATSC4vnumeric72 unique values
0 missing
ATSC5enumeric71 unique values
0 missing
ATSC5inumeric71 unique values
0 missing
ATSC5pnumeric72 unique values
0 missing
ATSC5snumeric72 unique values
0 missing
ATSC5vnumeric72 unique values
0 missing
ATSC6enumeric71 unique values
0 missing
ATSC6inumeric70 unique values
0 missing
ATSC6mnumeric72 unique values
0 missing
ATSC6pnumeric72 unique values
0 missing
ATSC6snumeric72 unique values
0 missing
ATSC7enumeric70 unique values
0 missing
ATSC7inumeric71 unique values
0 missing
ATSC7mnumeric72 unique values
0 missing
ATSC7pnumeric71 unique values
0 missing
ATSC7snumeric72 unique values
0 missing
ATSC7vnumeric72 unique values
0 missing
ATSC8enumeric71 unique values
0 missing
ATSC8inumeric69 unique values
0 missing
ATSC8mnumeric72 unique values
0 missing
ATSC8pnumeric72 unique values
0 missing
ATSC8snumeric72 unique values
0 missing
ATSC8vnumeric72 unique values
0 missing
BACnumeric33 unique values
0 missing
BBInumeric35 unique values
0 missing
BIC0numeric47 unique values
0 missing
BIC1numeric59 unique values
0 missing
BIC2numeric61 unique values
0 missing
BIC3numeric55 unique values
0 missing
BIC4numeric53 unique values
0 missing
BIC5numeric53 unique values
0 missing
BIDnumeric42 unique values
0 missing
BLInumeric60 unique values
0 missing
BLTA96numeric66 unique values
0 missing
BLTD48numeric63 unique values
0 missing
BLTF96numeric63 unique values
0 missing
Br.094numeric2 unique values
0 missing
C.numeric61 unique values
0 missing
C.001numeric5 unique values
0 missing
C.002numeric8 unique values
0 missing
C.003numeric2 unique values
0 missing
C.004numeric2 unique values
0 missing
C.005numeric5 unique values
0 missing
C.006numeric9 unique values
0 missing
C.008numeric4 unique values
0 missing
C.009numeric2 unique values
0 missing

62 properties

72
Number of instances (rows) of the dataset.
132
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.
131
Number of numeric attributes.
1
Number of nominal attributes.
-0.09
Second quartile (Median) of kurtosis among attributes of the numeric type.
1.83
Number of attributes divided by the number of instances.
Average number of distinct values among the attributes of the nominal type.
4.18
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.
0.55
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.
3.98
Mean standard deviation of attributes of the numeric type.
0.38
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.
0.36
Second quartile (Median) of standard deviation of attributes of the numeric type.
Maximum entropy among attributes.
-1.06
Minimum kurtosis among attributes of the numeric type.
-4.05
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
33.38
Maximum kurtosis among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
0
Percentage of missing values.
0.65
Third quartile of kurtosis among attributes of the numeric type.
123.18
Maximum of means among attributes of the numeric type.
The minimal number of distinct values among attributes of the nominal type.
99.24
Percentage of numeric attributes.
10.54
Third quartile of means among attributes of the numeric type.
Maximum mutual information between the nominal attributes and the target attribute.
-1.2
Minimum skewness among attributes of the numeric type.
0.76
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.
0.03
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
0.75
Third quartile of skewness among attributes of the numeric type.
5.87
Maximum skewness among attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
-0.48
First quartile of kurtosis among attributes of the numeric type.
3.23
Third quartile of standard deviation of attributes of the numeric type.
47.59
Maximum standard deviation of attributes of the numeric type.
Number of instances belonging to the least frequent class.
1.48
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.
0.94
Mean kurtosis among attributes of the numeric type.
-0.02
First quartile of skewness among attributes of the numeric type.
10.74
Mean of means among attributes of the numeric type.
0.25
First quartile of standard deviation of attributes of the numeric type.
0.42
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

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