Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1795162

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1795162

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: CHEMBL1795162 (TID: 104242), and it has 14 rows and 164 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.

166 features

pXC50 (target)numeric2 unique values
0 missing
molecule_id (row identifier)nominal14 unique values
0 missing
AACnumeric13 unique values
0 missing
AMWnumeric13 unique values
0 missing
BIC0numeric13 unique values
0 missing
C.numeric12 unique values
0 missing
CATS2D_04_LLnumeric8 unique values
0 missing
CATS2D_05_LLnumeric7 unique values
0 missing
CATS2D_06_LLnumeric8 unique values
0 missing
CATS2D_08_DLnumeric5 unique values
0 missing
CATS2D_09_LLnumeric5 unique values
0 missing
CIC0numeric13 unique values
0 missing
Eta_beta_Anumeric12 unique values
0 missing
GATS3enumeric14 unique values
0 missing
IC0numeric13 unique values
0 missing
MATS3pnumeric13 unique values
0 missing
MATS3snumeric13 unique values
0 missing
MATS4mnumeric13 unique values
0 missing
nCsnumeric7 unique values
0 missing
ON1Vnumeric13 unique values
0 missing
PHInumeric13 unique values
0 missing
P_VSA_LogP_5numeric6 unique values
0 missing
P_VSA_s_3numeric13 unique values
0 missing
PW5numeric10 unique values
0 missing
S2Knumeric13 unique values
0 missing
SdssCnumeric14 unique values
0 missing
SIC0numeric13 unique values
0 missing
SpMin2_Bh.m.numeric9 unique values
0 missing
SpMin6_Bh.m.numeric14 unique values
0 missing
StsCnumeric12 unique values
0 missing
X1Pernumeric14 unique values
0 missing
X3Anumeric7 unique values
0 missing
SpMin7_Bh.s.numeric12 unique values
0 missing
Eta_F_Anumeric14 unique values
0 missing
GATS2inumeric13 unique values
0 missing
MATS3enumeric14 unique values
0 missing
MATS3mnumeric13 unique values
0 missing
GATS8snumeric14 unique values
0 missing
Eta_C_Anumeric14 unique values
0 missing
GATS1mnumeric13 unique values
0 missing
GATS2pnumeric13 unique values
0 missing
GATS2vnumeric11 unique values
0 missing
MATS3vnumeric14 unique values
0 missing
nCsp3numeric8 unique values
0 missing
NssCH2numeric8 unique values
0 missing
SIC1numeric14 unique values
0 missing
SpMAD_AEA.bo.numeric13 unique values
0 missing
X2Avnumeric14 unique values
0 missing
ATSC1enumeric12 unique values
0 missing
ATSC1snumeric13 unique values
0 missing
Eig05_EA.dm.numeric5 unique values
0 missing
GATS4mnumeric13 unique values
0 missing
GATS7snumeric14 unique values
0 missing
Hypertens.80numeric2 unique values
0 missing
MATS4enumeric14 unique values
0 missing
Psi_e_Anumeric12 unique values
0 missing
Psi_i_Anumeric12 unique values
0 missing
SpAD_EA.dm.numeric8 unique values
0 missing
SpMin2_Bh.s.numeric9 unique values
0 missing
ALOGPnumeric14 unique values
0 missing
ATS3pnumeric14 unique values
0 missing
ATS4pnumeric14 unique values
0 missing
ATS4vnumeric14 unique values
0 missing
ATS5enumeric14 unique values
0 missing
ATS5inumeric14 unique values
0 missing
ATS5pnumeric14 unique values
0 missing
ATS5vnumeric14 unique values
0 missing
ATS6enumeric13 unique values
0 missing
ATS6inumeric14 unique values
0 missing
ATS6pnumeric14 unique values
0 missing
ATS6vnumeric14 unique values
0 missing
ATS7enumeric14 unique values
0 missing
ATS7inumeric14 unique values
0 missing
ATS7pnumeric14 unique values
0 missing
ATS7vnumeric14 unique values
0 missing
ATS8enumeric14 unique values
0 missing
ATS8inumeric14 unique values
0 missing
ATS8pnumeric14 unique values
0 missing
ATS8vnumeric14 unique values
0 missing
ATSC1pnumeric13 unique values
0 missing
ATSC2inumeric13 unique values
0 missing
ATSC3inumeric14 unique values
0 missing
ATSC3pnumeric14 unique values
0 missing
ATSC4inumeric14 unique values
0 missing
ATSC4vnumeric14 unique values
0 missing
ATSC5inumeric14 unique values
0 missing
ATSC5mnumeric14 unique values
0 missing
ATSC5pnumeric14 unique values
0 missing
ATSC5vnumeric14 unique values
0 missing
ATSC6inumeric14 unique values
0 missing
ATSC6pnumeric14 unique values
0 missing
ATSC6vnumeric14 unique values
0 missing
ATSC7inumeric14 unique values
0 missing
ATSC7mnumeric14 unique values
0 missing
ATSC7vnumeric14 unique values
0 missing
ATSC8inumeric13 unique values
0 missing
ATSC8mnumeric14 unique values
0 missing
ATSC8vnumeric14 unique values
0 missing
BIC2numeric14 unique values
0 missing
BLInumeric12 unique values
0 missing
CATS2D_07_DLnumeric5 unique values
0 missing
CIC2numeric14 unique values
0 missing
CIC3numeric14 unique values
0 missing
DLS_02numeric4 unique values
0 missing
Eig07_AEA.dm.numeric12 unique values
0 missing
Eta_betaP_Anumeric12 unique values
0 missing
Eta_FL_Anumeric13 unique values
0 missing
Eta_L_Anumeric12 unique values
0 missing
GATS1vnumeric13 unique values
0 missing
GATS3snumeric12 unique values
0 missing
GATS4vnumeric14 unique values
0 missing
H.numeric12 unique values
0 missing
IC1numeric14 unique values
0 missing
LLS_02numeric4 unique values
0 missing
LOCnumeric10 unique values
0 missing
MATS2inumeric13 unique values
0 missing
MATS2pnumeric12 unique values
0 missing
MATS4vnumeric14 unique values
0 missing
MATS5snumeric14 unique values
0 missing
MCDnumeric10 unique values
0 missing
Mvnumeric13 unique values
0 missing
RBFnumeric13 unique values
0 missing
SIC2numeric14 unique values
0 missing
SpDiam_AEA.ed.numeric13 unique values
0 missing
SpMAD_EA.ri.numeric12 unique values
0 missing
SpMax8_Bh.s.numeric11 unique values
0 missing
SpMaxA_EA.dm.numeric11 unique values
0 missing
SpMin8_Bh.s.numeric13 unique values
0 missing
SsCH3numeric11 unique values
0 missing
X0Avnumeric13 unique values
0 missing
X1Avnumeric12 unique values
0 missing
X3vnumeric14 unique values
0 missing
ATS2vnumeric13 unique values
0 missing
ATS3vnumeric14 unique values
0 missing
ATSC4pnumeric14 unique values
0 missing
ATSC7pnumeric14 unique values
0 missing
ATSC8pnumeric14 unique values
0 missing
C.002numeric8 unique values
0 missing
CATS2D_01_LLnumeric9 unique values
0 missing
CATS2D_08_ALnumeric7 unique values
0 missing
DLS_07numeric2 unique values
0 missing
Eig09_AEA.ri.numeric14 unique values
0 missing
Eig09_EA.ri.numeric14 unique values
0 missing
Eig12_AEA.ri.numeric14 unique values
0 missing
Eig12_EA.ri.numeric14 unique values
0 missing
Eta_B_Anumeric10 unique values
0 missing
Eta_betaS_Anumeric11 unique values
0 missing
GATS3mnumeric13 unique values
0 missing
GATS3vnumeric12 unique values
0 missing
GATS7enumeric14 unique values
0 missing
H.046numeric6 unique values
0 missing
H.051numeric2 unique values
0 missing
JGI1numeric11 unique values
0 missing
MATS1enumeric13 unique values
0 missing
MATS1pnumeric13 unique values
0 missing
MATS7enumeric13 unique values
0 missing
MATS7pnumeric14 unique values
0 missing
MATS7snumeric14 unique values
0 missing
Mpnumeric12 unique values
0 missing
nCnumeric8 unique values
0 missing
nRCONHRnumeric2 unique values
0 missing
Psi_i_1numeric13 unique values
0 missing
P_VSA_i_2numeric13 unique values
0 missing
P_VSA_MR_1numeric11 unique values
0 missing
PW2numeric12 unique values
0 missing
SM03_EA.dm.numeric3 unique values
0 missing

62 properties

14
Number of instances (rows) of the dataset.
166
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.
165
Number of numeric attributes.
1
Number of nominal attributes.
0.22
Second quartile (Median) of kurtosis among attributes of the numeric type.
11.86
Number of attributes divided by the number of instances.
Average number of distinct values among the attributes of the nominal type.
1.42
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.
-0.29
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.
1.57
Mean standard deviation of attributes of the numeric type.
-0.43
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.
0.24
Second quartile (Median) of standard deviation of attributes of the numeric type.
Maximum entropy among attributes.
-2.27
Minimum kurtosis among attributes of the numeric type.
-1.72
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
14
Maximum kurtosis among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
0
Percentage of missing values.
1.4
Third quartile of kurtosis among attributes of the numeric type.
229.99
Maximum of means among attributes of the numeric type.
The minimal number of distinct values among attributes of the nominal type.
99.4
Percentage of numeric attributes.
4.91
Third quartile of means among attributes of the numeric type.
Maximum mutual information between the nominal attributes and the target attribute.
-2.39
Minimum skewness among attributes of the numeric type.
0.6
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.
0.54
Third quartile of skewness among attributes of the numeric type.
3.74
Maximum skewness among attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
-0.82
First quartile of kurtosis among attributes of the numeric type.
1.08
Third quartile of standard deviation of attributes of the numeric type.
72.59
Maximum standard deviation of attributes of the numeric type.
Number of instances belonging to the least frequent class.
0.53
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.
0.52
Mean kurtosis among attributes of the numeric type.
-1.13
First quartile of skewness among attributes of the numeric type.
6.38
Mean of means among attributes of the numeric type.
0.07
First quartile of standard deviation of attributes of the numeric type.
0.85
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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