Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4013

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4013

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 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: CHEMBL4013 (TID: 14071), and it has 30 rows and 163 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.

165 features

pXC50 (target)numeric29 unique values
0 missing
molecule_id (row identifier)nominal30 unique values
0 missing
SaaSnumeric27 unique values
0 missing
ATSC5snumeric29 unique values
0 missing
DELSnumeric30 unique values
0 missing
MAXDNnumeric21 unique values
0 missing
SdssCnumeric27 unique values
0 missing
SpMin3_Bh.i.numeric19 unique values
0 missing
TIEnumeric30 unique values
0 missing
P_VSA_e_5numeric6 unique values
0 missing
P_VSA_LogP_7numeric15 unique values
0 missing
P_VSA_p_2numeric9 unique values
0 missing
TPSA.NO.numeric9 unique values
0 missing
Eig06_AEA.dm.numeric19 unique values
0 missing
SpMax6_Bh.s.numeric25 unique values
0 missing
SsssCHnumeric27 unique values
0 missing
GATS4mnumeric28 unique values
0 missing
SpMin1_Bh.e.numeric21 unique values
0 missing
SpMin1_Bh.i.numeric20 unique values
0 missing
SpMin1_Bh.s.numeric22 unique values
0 missing
SpMin2_Bh.s.numeric13 unique values
0 missing
Eta_alpha_Anumeric19 unique values
0 missing
AACnumeric19 unique values
0 missing
AECCnumeric16 unique values
0 missing
ALOGPnumeric26 unique values
0 missing
ALOGP2numeric26 unique values
0 missing
AMRnumeric26 unique values
0 missing
AMWnumeric23 unique values
0 missing
ARRnumeric12 unique values
0 missing
ATS1enumeric23 unique values
0 missing
ATS1inumeric21 unique values
0 missing
ATS1mnumeric23 unique values
0 missing
ATS1pnumeric23 unique values
0 missing
ATS1snumeric24 unique values
0 missing
ATS1vnumeric23 unique values
0 missing
ATS2enumeric22 unique values
0 missing
ATS2inumeric23 unique values
0 missing
ATS2mnumeric26 unique values
0 missing
ATS2pnumeric25 unique values
0 missing
ATS2snumeric26 unique values
0 missing
ATS2vnumeric26 unique values
0 missing
ATS3enumeric26 unique values
0 missing
ATS3inumeric26 unique values
0 missing
ATS3mnumeric28 unique values
0 missing
ATS3pnumeric29 unique values
0 missing
ATS3snumeric27 unique values
0 missing
ATS3vnumeric29 unique values
0 missing
ATS4enumeric30 unique values
0 missing
ATS4inumeric28 unique values
0 missing
ATS4mnumeric27 unique values
0 missing
ATS4pnumeric29 unique values
0 missing
ATS4snumeric29 unique values
0 missing
ATS4vnumeric28 unique values
0 missing
ATS5enumeric25 unique values
0 missing
ATS5inumeric27 unique values
0 missing
ATS5mnumeric25 unique values
0 missing
ATS5pnumeric26 unique values
0 missing
ATS5snumeric28 unique values
0 missing
ATS5vnumeric27 unique values
0 missing
ATS6enumeric28 unique values
0 missing
ATS6inumeric26 unique values
0 missing
ATS6mnumeric28 unique values
0 missing
ATS6pnumeric29 unique values
0 missing
ATS6snumeric29 unique values
0 missing
ATS6vnumeric27 unique values
0 missing
ATS7enumeric28 unique values
0 missing
ATS7inumeric27 unique values
0 missing
ATS7mnumeric29 unique values
0 missing
ATS7pnumeric28 unique values
0 missing
ATS7snumeric27 unique values
0 missing
ATS7vnumeric28 unique values
0 missing
ATS8enumeric29 unique values
0 missing
ATS8inumeric28 unique values
0 missing
ATS8mnumeric27 unique values
0 missing
ATS8pnumeric28 unique values
0 missing
ATS8snumeric29 unique values
0 missing
ATS8vnumeric28 unique values
0 missing
ATSC1enumeric22 unique values
0 missing
ATSC1inumeric21 unique values
0 missing
ATSC1mnumeric23 unique values
0 missing
ATSC1pnumeric23 unique values
0 missing
ATSC1snumeric27 unique values
0 missing
ATSC1vnumeric23 unique values
0 missing
ATSC2enumeric23 unique values
0 missing
ATSC2inumeric24 unique values
0 missing
ATSC2mnumeric26 unique values
0 missing
ATSC2pnumeric26 unique values
0 missing
ATSC2snumeric30 unique values
0 missing
ATSC2vnumeric26 unique values
0 missing
ATSC3enumeric28 unique values
0 missing
ATSC3inumeric27 unique values
0 missing
ATSC3mnumeric30 unique values
0 missing
ATSC3pnumeric30 unique values
0 missing
ATSC3snumeric30 unique values
0 missing
ATSC3vnumeric30 unique values
0 missing
ATSC4enumeric30 unique values
0 missing
ATSC4inumeric29 unique values
0 missing
ATSC4mnumeric29 unique values
0 missing
ATSC4pnumeric30 unique values
0 missing
ATSC4snumeric30 unique values
0 missing
ATSC4vnumeric30 unique values
0 missing
ATSC5enumeric24 unique values
0 missing
ATSC5inumeric26 unique values
0 missing
ATSC5mnumeric27 unique values
0 missing
ATSC5pnumeric27 unique values
0 missing
ATSC5vnumeric27 unique values
0 missing
ATSC6enumeric28 unique values
0 missing
ATSC6inumeric29 unique values
0 missing
ATSC6mnumeric29 unique values
0 missing
ATSC6pnumeric29 unique values
0 missing
ATSC6snumeric29 unique values
0 missing
ATSC6vnumeric29 unique values
0 missing
ATSC7enumeric27 unique values
0 missing
ATSC7inumeric29 unique values
0 missing
ATSC7mnumeric29 unique values
0 missing
ATSC7pnumeric28 unique values
0 missing
ATSC7snumeric29 unique values
0 missing
ATSC7vnumeric29 unique values
0 missing
ATSC8enumeric29 unique values
0 missing
ATSC8inumeric29 unique values
0 missing
ATSC8mnumeric29 unique values
0 missing
ATSC8pnumeric29 unique values
0 missing
ATSC8snumeric29 unique values
0 missing
ATSC8vnumeric29 unique values
0 missing
BACnumeric7 unique values
0 missing
BBInumeric10 unique values
0 missing
BIC0numeric17 unique values
0 missing
BIC1numeric21 unique values
0 missing
BIC2numeric21 unique values
0 missing
BIC3numeric18 unique values
0 missing
BIC4numeric15 unique values
0 missing
BIC5numeric14 unique values
0 missing
BIDnumeric9 unique values
0 missing
BLInumeric27 unique values
0 missing
BLTA96numeric22 unique values
0 missing
BLTD48numeric22 unique values
0 missing
BLTF96numeric22 unique values
0 missing
Br.094numeric2 unique values
0 missing
Br.095numeric2 unique values
0 missing
C.numeric15 unique values
0 missing
C.001numeric3 unique values
0 missing
C.005numeric3 unique values
0 missing
C.006numeric2 unique values
0 missing
C.016numeric2 unique values
0 missing
C.017numeric2 unique values
0 missing
C.024numeric7 unique values
0 missing
C.025numeric3 unique values
0 missing
C.026numeric3 unique values
0 missing
C.027numeric2 unique values
0 missing
C.028numeric2 unique values
0 missing
C.033numeric3 unique values
0 missing
C.034numeric3 unique values
0 missing
C.035numeric2 unique values
0 missing
C.037numeric2 unique values
0 missing
CATS2D_01_AAnumeric2 unique values
0 missing
CATS2D_01_LLnumeric8 unique values
0 missing
CATS2D_02_AAnumeric2 unique values
0 missing
CATS2D_02_ALnumeric5 unique values
0 missing
CATS2D_02_LLnumeric11 unique values
0 missing
CATS2D_03_ALnumeric8 unique values
0 missing
CATS2D_03_LLnumeric9 unique values
0 missing
CATS2D_04_AAnumeric2 unique values
0 missing
CATS2D_04_ALnumeric7 unique values
0 missing
CATS2D_04_DLnumeric3 unique values
0 missing
CATS2D_04_LLnumeric9 unique values
0 missing

62 properties

30
Number of instances (rows) of the dataset.
165
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.
164
Number of numeric attributes.
1
Number of nominal attributes.
1.88
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.
0.9
Second quartile (Median) of skewness among attributes of the numeric type.
Number of instances belonging to the most frequent class.
-1.73
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
0.18
Second quartile (Median) of standard deviation of attributes of the numeric type.
Maximum entropy among attributes.
-4.07
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
30
Maximum kurtosis among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
0
Percentage of missing values.
2.68
Third quartile of kurtosis among attributes of the numeric type.
206.51
Maximum of means among attributes of the numeric type.
The minimal number of distinct values among attributes of the nominal type.
99.39
Percentage of numeric attributes.
7.15
Third quartile of means among attributes of the numeric type.
Maximum mutual information between the nominal attributes and the target attribute.
-2.81
Minimum skewness among attributes of the numeric type.
0.61
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.
1.62
Third quartile of skewness among attributes of the numeric type.
5.48
Maximum skewness among attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
-0.47
First quartile of kurtosis among attributes of the numeric type.
1.33
Third quartile of standard deviation of attributes of the numeric type.
28.26
Maximum standard deviation of attributes of the numeric type.
Average entropy of the attributes.
Number of instances belonging to the least frequent class.
1.02
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
1.75
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.
10.61
Mean of means among attributes of the numeric type.
0.51
First quartile of skewness among attributes of the numeric type.
Average mutual information between the nominal attributes and the target attribute.
0.11
First quartile of standard deviation of attributes of the numeric type.
0.4
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.
0.52
Second quartile (Median) of kurtosis among attributes of the numeric type.
5.5
Number of attributes divided by the number of instances.
1.03
Mean skewness among attributes of the numeric type.
3.84
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

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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