Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3194

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3194

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: CHEMBL3194 (TID: 12704), and it has 50 rows and 181 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.

183 features

pXC50 (target)numeric33 unique values
0 missing
molecule_id (row identifier)nominal50 unique values
0 missing
X4Anumeric20 unique values
0 missing
X5Anumeric13 unique values
0 missing
P_VSA_MR_7numeric14 unique values
0 missing
SpDiam_AEA.bo.numeric35 unique values
0 missing
Eig01_EA.bo.numeric33 unique values
0 missing
SM11_AEA.ri.numeric33 unique values
0 missing
SpDiam_EA.bo.numeric33 unique values
0 missing
SpMax_EA.bo.numeric33 unique values
0 missing
Eig01_AEA.bo.numeric33 unique values
0 missing
Eig01_EAnumeric29 unique values
0 missing
SM09_AEA.bo.numeric29 unique values
0 missing
SpDiam_EAnumeric29 unique values
0 missing
SpMax_AEA.bo.numeric33 unique values
0 missing
SpMax_EAnumeric29 unique values
0 missing
GGI3numeric25 unique values
0 missing
SpMAD_EAnumeric33 unique values
0 missing
Eig01_AEA.ed.numeric27 unique values
0 missing
Eig01_EA.ed.numeric29 unique values
0 missing
N.numeric18 unique values
0 missing
SM07_EA.ed.numeric39 unique values
0 missing
SM08_EA.ed.numeric39 unique values
0 missing
SM09_EA.ed.numeric39 unique values
0 missing
SM10_AEA.dm.numeric29 unique values
0 missing
SM10_EA.ed.numeric38 unique values
0 missing
SM11_EA.ed.numeric39 unique values
0 missing
SM12_EA.ed.numeric39 unique values
0 missing
SM13_AEA.ed.numeric39 unique values
0 missing
SM13_EA.ed.numeric38 unique values
0 missing
SM14_AEA.ed.numeric38 unique values
0 missing
SM14_EA.ed.numeric38 unique values
0 missing
SM15_AEA.ed.numeric39 unique values
0 missing
SM15_EAnumeric39 unique values
0 missing
SM15_EA.ed.numeric37 unique values
0 missing
SpMax_AEA.ed.numeric27 unique values
0 missing
SpMax_EA.ed.numeric29 unique values
0 missing
SpDiam_EA.ed.numeric27 unique values
0 missing
SM05_EA.ed.numeric39 unique values
0 missing
SM10_EAnumeric38 unique values
0 missing
SM11_EAnumeric39 unique values
0 missing
SM12_EAnumeric39 unique values
0 missing
MATS3inumeric43 unique values
0 missing
SpDiam_AEA.ri.numeric45 unique values
0 missing
P_VSA_p_3numeric48 unique values
0 missing
P_VSA_v_3numeric48 unique values
0 missing
Chi1_EA.dm.numeric48 unique values
0 missing
Eta_beta_Anumeric33 unique values
0 missing
SpMAD_EA.ed.numeric39 unique values
0 missing
GATS1mnumeric45 unique values
0 missing
X3Anumeric22 unique values
0 missing
nNnumeric5 unique values
0 missing
P_VSA_m_4numeric7 unique values
0 missing
SM13_EAnumeric39 unique values
0 missing
SM14_EAnumeric39 unique values
0 missing
SM11_AEA.ed.numeric39 unique values
0 missing
SM12_AEA.ed.numeric39 unique values
0 missing
SM06_EA.ed.numeric39 unique values
0 missing
SM09_EAnumeric39 unique values
0 missing
PW5numeric25 unique values
0 missing
SpMAD_AEA.ri.numeric41 unique values
0 missing
SpMAD_EA.ri.numeric47 unique values
0 missing
NNRSnumeric3 unique values
0 missing
Rbridnumeric2 unique values
0 missing
RCInumeric5 unique values
0 missing
RFDnumeric5 unique values
0 missing
SpMax1_Bh.i.numeric37 unique values
0 missing
X1Anumeric22 unique values
0 missing
Eig01_EA.ri.numeric35 unique values
0 missing
SpDiam_EA.ri.numeric35 unique values
0 missing
SpMax_EA.ri.numeric35 unique values
0 missing
SM10_AEA.ed.numeric39 unique values
0 missing
SpMax1_Bh.e.numeric40 unique values
0 missing
SM13_EA.ri.numeric49 unique values
0 missing
SM14_EA.ri.numeric49 unique values
0 missing
SM15_EA.ri.numeric48 unique values
0 missing
PDInumeric42 unique values
0 missing
SdsNnumeric18 unique values
0 missing
AACnumeric42 unique values
0 missing
AECCnumeric36 unique values
0 missing
ALOGPnumeric48 unique values
0 missing
ALOGP2numeric48 unique values
0 missing
AMRnumeric48 unique values
0 missing
AMWnumeric45 unique values
0 missing
ARRnumeric17 unique values
0 missing
ATS1enumeric43 unique values
0 missing
ATS1inumeric48 unique values
0 missing
ATS1mnumeric48 unique values
0 missing
ATS1pnumeric47 unique values
0 missing
ATS1snumeric47 unique values
0 missing
ATS1vnumeric44 unique values
0 missing
ATS2enumeric48 unique values
0 missing
ATS2inumeric48 unique values
0 missing
ATS2mnumeric47 unique values
0 missing
ATS2pnumeric46 unique values
0 missing
ATS2snumeric47 unique values
0 missing
ATS2vnumeric45 unique values
0 missing
ATS3enumeric43 unique values
0 missing
ATS3inumeric43 unique values
0 missing
ATS3mnumeric47 unique values
0 missing
ATS3pnumeric47 unique values
0 missing
ATS3snumeric46 unique values
0 missing
ATS3vnumeric48 unique values
0 missing
ATS4enumeric45 unique values
0 missing
ATS4inumeric48 unique values
0 missing
ATS4mnumeric47 unique values
0 missing
ATS4pnumeric46 unique values
0 missing
ATS4snumeric47 unique values
0 missing
ATS4vnumeric47 unique values
0 missing
ATS5enumeric46 unique values
0 missing
ATS5inumeric47 unique values
0 missing
ATS5mnumeric47 unique values
0 missing
ATS5pnumeric47 unique values
0 missing
ATS5snumeric47 unique values
0 missing
ATS5vnumeric47 unique values
0 missing
ATS6enumeric48 unique values
0 missing
ATS6inumeric48 unique values
0 missing
ATS6mnumeric48 unique values
0 missing
ATS6pnumeric48 unique values
0 missing
ATS6snumeric49 unique values
0 missing
ATS6vnumeric46 unique values
0 missing
ATS7enumeric46 unique values
0 missing
ATS7inumeric46 unique values
0 missing
ATS7mnumeric46 unique values
0 missing
ATS7pnumeric46 unique values
0 missing
ATS7snumeric45 unique values
0 missing
ATS7vnumeric47 unique values
0 missing
ATS8enumeric45 unique values
0 missing
ATS8inumeric47 unique values
0 missing
ATS8mnumeric47 unique values
0 missing
ATS8pnumeric45 unique values
0 missing
ATS8snumeric46 unique values
0 missing
ATS8vnumeric43 unique values
0 missing
ATSC1enumeric41 unique values
0 missing
ATSC1inumeric43 unique values
0 missing
ATSC1mnumeric48 unique values
0 missing
ATSC1pnumeric46 unique values
0 missing
ATSC1snumeric48 unique values
0 missing
ATSC1vnumeric48 unique values
0 missing
ATSC2enumeric47 unique values
0 missing
ATSC2inumeric44 unique values
0 missing
ATSC2mnumeric48 unique values
0 missing
ATSC2pnumeric48 unique values
0 missing
ATSC2snumeric48 unique values
0 missing
ATSC2vnumeric48 unique values
0 missing
ATSC3enumeric47 unique values
0 missing
ATSC3inumeric44 unique values
0 missing
ATSC3mnumeric48 unique values
0 missing
ATSC3pnumeric47 unique values
0 missing
ATSC3snumeric49 unique values
0 missing
ATSC3vnumeric48 unique values
0 missing
ATSC4enumeric48 unique values
0 missing
ATSC4inumeric49 unique values
0 missing
ATSC4mnumeric49 unique values
0 missing
ATSC4pnumeric49 unique values
0 missing
ATSC4snumeric49 unique values
0 missing
ATSC4vnumeric49 unique values
0 missing
ATSC5enumeric49 unique values
0 missing
ATSC5inumeric47 unique values
0 missing
ATSC5mnumeric49 unique values
0 missing
ATSC5pnumeric49 unique values
0 missing
ATSC5snumeric49 unique values
0 missing
ATSC5vnumeric49 unique values
0 missing
ATSC6enumeric47 unique values
0 missing
ATSC6inumeric47 unique values
0 missing
ATSC6mnumeric49 unique values
0 missing
ATSC6pnumeric49 unique values
0 missing
ATSC6snumeric48 unique values
0 missing
ATSC6vnumeric49 unique values
0 missing
ATSC7enumeric45 unique values
0 missing
ATSC7inumeric45 unique values
0 missing
ATSC7mnumeric46 unique values
0 missing
ATSC7pnumeric46 unique values
0 missing
ATSC7snumeric48 unique values
0 missing
ATSC7vnumeric47 unique values
0 missing
ATSC8enumeric43 unique values
0 missing
ATSC8inumeric45 unique values
0 missing
ATSC8mnumeric45 unique values
0 missing
ATSC8pnumeric47 unique values
0 missing
ATSC8snumeric47 unique values
0 missing
ATSC8vnumeric46 unique values
0 missing
BACnumeric18 unique values
0 missing
BBInumeric21 unique values
0 missing

62 properties

50
Number of instances (rows) of the dataset.
183
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.
182
Number of numeric attributes.
1
Number of nominal attributes.
99.45
Percentage of numeric attributes.
14.01
Third quartile of means 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.
0.55
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.
-3.27
Minimum skewness among attributes of the numeric type.
First quartile of entropy among attributes.
0.93
Third quartile of skewness among attributes of the numeric type.
4.81
Maximum skewness among attributes of the numeric type.
0
Minimum standard deviation of attributes of the numeric type.
-0.08
First quartile of kurtosis among attributes of the numeric type.
1.32
Third quartile of standard deviation of attributes of the numeric type.
92
Maximum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
Number of instances belonging to the least frequent class.
2.99
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.
3.14
Mean kurtosis among attributes of the numeric type.
-0.58
First quartile of skewness among attributes of the numeric type.
10.36
Mean of means among attributes of the numeric type.
0.21
First quartile of standard deviation of attributes of the numeric type.
0.5
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.
1.51
Second quartile (Median) of kurtosis among attributes of the numeric type.
3.66
Number of attributes divided by the number of instances.
Average number of distinct values among the attributes of the nominal type.
4.27
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.
0.22
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.
5.19
Mean standard deviation of attributes of the numeric type.
0.16
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.
0.49
Second quartile (Median) of standard deviation of attributes of the numeric type.
Maximum entropy among attributes.
-2.06
Minimum kurtosis among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
22.11
Maximum kurtosis among attributes of the numeric type.
-0.13
Minimum of means among attributes of the numeric type.
0
Percentage of missing values.
4.55
Third quartile of kurtosis among attributes of the numeric type.
118.05
Maximum of means among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.

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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