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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4697

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4697

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: CHEMBL4697 (TID: 100665), and it has 13 rows and 144 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.

146 features

pXC50 (target)numeric12 unique values
0 missing
molecule_id (row identifier)nominal13 unique values
0 missing
ATSC8snumeric13 unique values
0 missing
BIC2numeric13 unique values
0 missing
IC2numeric13 unique values
0 missing
IC3numeric13 unique values
0 missing
IC4numeric13 unique values
0 missing
IC5numeric12 unique values
0 missing
SIC2numeric12 unique values
0 missing
SpMAD_EA.bo.numeric13 unique values
0 missing
BIC3numeric13 unique values
0 missing
CIC2numeric13 unique values
0 missing
CIC3numeric13 unique values
0 missing
MATS4mnumeric13 unique values
0 missing
MATS4snumeric13 unique values
0 missing
MATS5snumeric12 unique values
0 missing
SIC3numeric13 unique values
0 missing
AMWnumeric12 unique values
0 missing
Eta_C_Anumeric12 unique values
0 missing
GATS1mnumeric12 unique values
0 missing
GATS3enumeric12 unique values
0 missing
GATS3mnumeric9 unique values
0 missing
PCRnumeric7 unique values
0 missing
SpMAD_AEA.bo.numeric12 unique values
0 missing
ATSC4snumeric13 unique values
0 missing
ATSC5snumeric13 unique values
0 missing
BIC1numeric12 unique values
0 missing
BLInumeric12 unique values
0 missing
CIC1numeric12 unique values
0 missing
Eig04_AEA.dm.numeric13 unique values
0 missing
Eta_beta_Anumeric12 unique values
0 missing
Eta_betaP_Anumeric8 unique values
0 missing
Eta_F_Anumeric12 unique values
0 missing
Eta_FL_Anumeric11 unique values
0 missing
Eta_L_Anumeric12 unique values
0 missing
GATS1pnumeric12 unique values
0 missing
GATS1vnumeric12 unique values
0 missing
GATS2inumeric11 unique values
0 missing
GATS2pnumeric11 unique values
0 missing
GATS2snumeric12 unique values
0 missing
GATS3pnumeric5 unique values
0 missing
GATS5inumeric13 unique values
0 missing
GATS5pnumeric12 unique values
0 missing
H.numeric12 unique values
0 missing
IC1numeric12 unique values
0 missing
MATS1vnumeric9 unique values
0 missing
MATS3snumeric13 unique values
0 missing
MATS3vnumeric10 unique values
0 missing
MATS8inumeric13 unique values
0 missing
MATS8pnumeric7 unique values
0 missing
MAXDNnumeric10 unique values
0 missing
Mvnumeric11 unique values
0 missing
PCDnumeric8 unique values
0 missing
SIC1numeric12 unique values
0 missing
SpMax7_Bh.s.numeric7 unique values
0 missing
SsssCHnumeric13 unique values
0 missing
X0Avnumeric12 unique values
0 missing
X1Avnumeric12 unique values
0 missing
AACnumeric12 unique values
0 missing
AECCnumeric9 unique values
0 missing
ALOGPnumeric12 unique values
0 missing
ALOGP2numeric12 unique values
0 missing
AMRnumeric12 unique values
0 missing
ARRnumeric3 unique values
0 missing
ATS1enumeric12 unique values
0 missing
ATS1inumeric12 unique values
0 missing
ATS1mnumeric12 unique values
0 missing
ATS1pnumeric12 unique values
0 missing
ATS1snumeric11 unique values
0 missing
ATS1vnumeric12 unique values
0 missing
ATS2enumeric12 unique values
0 missing
ATS2inumeric12 unique values
0 missing
ATS2mnumeric12 unique values
0 missing
ATS2pnumeric12 unique values
0 missing
ATS2snumeric12 unique values
0 missing
ATS2vnumeric12 unique values
0 missing
ATS3enumeric12 unique values
0 missing
ATS3inumeric12 unique values
0 missing
ATS3mnumeric12 unique values
0 missing
ATS3pnumeric12 unique values
0 missing
ATS3snumeric13 unique values
0 missing
ATS3vnumeric12 unique values
0 missing
ATS4enumeric12 unique values
0 missing
ATS4inumeric11 unique values
0 missing
ATS4mnumeric13 unique values
0 missing
ATS4pnumeric13 unique values
0 missing
ATS4snumeric13 unique values
0 missing
ATS4vnumeric13 unique values
0 missing
ATS5enumeric13 unique values
0 missing
ATS5inumeric13 unique values
0 missing
ATS5mnumeric13 unique values
0 missing
ATS5pnumeric13 unique values
0 missing
ATS5snumeric13 unique values
0 missing
ATS5vnumeric13 unique values
0 missing
ATS6enumeric13 unique values
0 missing
ATS6inumeric13 unique values
0 missing
ATS6mnumeric13 unique values
0 missing
ATS6pnumeric13 unique values
0 missing
ATS6snumeric13 unique values
0 missing
ATS6vnumeric13 unique values
0 missing
ATS7enumeric12 unique values
0 missing
ATS7inumeric13 unique values
0 missing
ATS7mnumeric13 unique values
0 missing
ATS7pnumeric13 unique values
0 missing
ATS7snumeric13 unique values
0 missing
ATS7vnumeric13 unique values
0 missing
ATS8enumeric13 unique values
0 missing
ATS8inumeric13 unique values
0 missing
ATS8mnumeric13 unique values
0 missing
ATS8pnumeric13 unique values
0 missing
ATS8snumeric13 unique values
0 missing
ATS8vnumeric13 unique values
0 missing
ATSC1enumeric8 unique values
0 missing
ATSC1inumeric12 unique values
0 missing
ATSC1mnumeric12 unique values
0 missing
ATSC1pnumeric12 unique values
0 missing
ATSC1snumeric12 unique values
0 missing
ATSC1vnumeric12 unique values
0 missing
ATSC2enumeric11 unique values
0 missing
ATSC2inumeric12 unique values
0 missing
ATSC2mnumeric12 unique values
0 missing
ATSC2pnumeric12 unique values
0 missing
ATSC2snumeric12 unique values
0 missing
ATSC2vnumeric12 unique values
0 missing
ATSC3enumeric12 unique values
0 missing
ATSC3inumeric12 unique values
0 missing
ATSC3mnumeric12 unique values
0 missing
ATSC3pnumeric12 unique values
0 missing
ATSC3snumeric13 unique values
0 missing
ATSC3vnumeric12 unique values
0 missing
ATSC4enumeric12 unique values
0 missing
ATSC4inumeric13 unique values
0 missing
ATSC4mnumeric13 unique values
0 missing
ATSC4pnumeric13 unique values
0 missing
ATSC4vnumeric13 unique values
0 missing
ATSC5enumeric11 unique values
0 missing
ATSC5inumeric13 unique values
0 missing
ATSC5mnumeric13 unique values
0 missing
ATSC5pnumeric13 unique values
0 missing
ATSC5vnumeric13 unique values
0 missing
ATSC6enumeric11 unique values
0 missing
ATSC6inumeric13 unique values
0 missing
ATSC6mnumeric13 unique values
0 missing
ATSC6pnumeric13 unique values
0 missing
ATSC6snumeric13 unique values
0 missing
ATSC6vnumeric13 unique values
0 missing

62 properties

13
Number of instances (rows) of the dataset.
146
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.
145
Number of numeric attributes.
1
Number of nominal attributes.
0.06
Second quartile (Median) of kurtosis among attributes of the numeric type.
11.23
Number of attributes divided by the number of instances.
Average number of distinct values among the attributes of the nominal type.
3.65
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.
0.38
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.
0.65
Mean standard deviation of attributes of the numeric type.
0.55
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.
0.1
Second quartile (Median) of standard deviation of attributes of the numeric type.
Maximum entropy among attributes.
-1.84
Minimum kurtosis among attributes of the numeric type.
-5.78
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
11.33
Maximum kurtosis among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
0
Percentage of missing values.
0.94
Third quartile of kurtosis among attributes of the numeric type.
125.18
Maximum of means among attributes of the numeric type.
The minimal number of distinct values among attributes of the nominal type.
99.32
Percentage of numeric attributes.
5.36
Third quartile of means among attributes of the numeric type.
Maximum mutual information between the nominal attributes and the target attribute.
-3.26
Minimum skewness among attributes of the numeric type.
0.68
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
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
0.76
Third quartile of skewness among attributes of the numeric type.
2.46
Maximum skewness among attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
-0.26
First quartile of kurtosis among attributes of the numeric type.
0.27
Third quartile of standard deviation of attributes of the numeric type.
9.34
Maximum standard deviation of attributes of the numeric type.
Number of instances belonging to the least frequent class.
1
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.
0.58
Mean kurtosis among attributes of the numeric type.
0.17
First quartile of skewness among attributes of the numeric type.
9.26
Mean of means among attributes of the numeric type.
0.05
First quartile of standard deviation of attributes of the numeric type.
0.74
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
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