Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3619

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3619

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: CHEMBL3619 (TID: 12866), and it has 40 rows and 125 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.

127 features

pXC50 (target)numeric39 unique values
0 missing
molecule_id (row identifier)nominal40 unique values
0 missing
CATS2D_05_LLnumeric23 unique values
0 missing
P_VSA_e_2numeric37 unique values
0 missing
P_VSA_s_4numeric33 unique values
0 missing
ATS3inumeric37 unique values
0 missing
ATS3pnumeric39 unique values
0 missing
ATS4enumeric40 unique values
0 missing
ATS4inumeric39 unique values
0 missing
ATS4pnumeric40 unique values
0 missing
ATS5enumeric40 unique values
0 missing
ATS5inumeric38 unique values
0 missing
ATS5pnumeric40 unique values
0 missing
ATS6enumeric40 unique values
0 missing
ATS6inumeric40 unique values
0 missing
ATSC1mnumeric39 unique values
0 missing
ATSC1pnumeric39 unique values
0 missing
ATSC1vnumeric39 unique values
0 missing
ATSC2mnumeric39 unique values
0 missing
ATSC2pnumeric39 unique values
0 missing
ATSC2vnumeric39 unique values
0 missing
ATSC3inumeric39 unique values
0 missing
ATSC3mnumeric40 unique values
0 missing
ATSC3pnumeric40 unique values
0 missing
ATSC3vnumeric40 unique values
0 missing
ATSC4inumeric40 unique values
0 missing
ATSC4mnumeric40 unique values
0 missing
ATSC4pnumeric40 unique values
0 missing
ATSC4vnumeric40 unique values
0 missing
ATSC5inumeric40 unique values
0 missing
ATSC5pnumeric40 unique values
0 missing
ATSC5vnumeric40 unique values
0 missing
CIC0numeric37 unique values
0 missing
Eta_Lnumeric40 unique values
0 missing
H.052numeric9 unique values
0 missing
ICRnumeric34 unique values
0 missing
nCsp3numeric18 unique values
0 missing
nHnumeric21 unique values
0 missing
NssCH2numeric10 unique values
0 missing
ON1Vnumeric39 unique values
0 missing
P_VSA_e_1numeric23 unique values
0 missing
P_VSA_LogP_7numeric28 unique values
0 missing
P_VSA_m_1numeric23 unique values
0 missing
P_VSA_p_1numeric25 unique values
0 missing
P_VSA_s_2numeric23 unique values
0 missing
P_VSA_v_1numeric23 unique values
0 missing
SpMax2_Bh.p.numeric35 unique values
0 missing
SpMax8_Bh.p.numeric34 unique values
0 missing
SpMin3_Bh.s.numeric40 unique values
0 missing
SpMin4_Bh.s.numeric29 unique values
0 missing
SpMin6_Bh.m.numeric38 unique values
0 missing
SpMin6_Bh.s.numeric30 unique values
0 missing
SpMin7_Bh.m.numeric36 unique values
0 missing
SpMin7_Bh.s.numeric28 unique values
0 missing
SpMin7_Bh.v.numeric37 unique values
0 missing
SpMin8_Bh.e.numeric32 unique values
0 missing
SpMin8_Bh.m.numeric36 unique values
0 missing
SpMin8_Bh.s.numeric24 unique values
0 missing
SpMin8_Bh.v.numeric35 unique values
0 missing
X2vnumeric40 unique values
0 missing
X3vnumeric40 unique values
0 missing
X4vnumeric40 unique values
0 missing
P_VSA_i_2numeric37 unique values
0 missing
ATS2enumeric39 unique values
0 missing
ATS2inumeric39 unique values
0 missing
ATS2pnumeric39 unique values
0 missing
ATS2vnumeric38 unique values
0 missing
ATS3enumeric39 unique values
0 missing
ATS3vnumeric40 unique values
0 missing
ATS4vnumeric39 unique values
0 missing
ATSC2inumeric39 unique values
0 missing
ATSC5mnumeric40 unique values
0 missing
C.025numeric5 unique values
0 missing
CATS2D_06_LLnumeric20 unique values
0 missing
Eig02_AEA.ed.numeric34 unique values
0 missing
Eig02_AEA.ri.numeric36 unique values
0 missing
Eig02_EAnumeric36 unique values
0 missing
Eig02_EA.ed.numeric35 unique values
0 missing
Eta_Cnumeric40 unique values
0 missing
nCrtnumeric7 unique values
0 missing
P_VSA_i_3numeric39 unique values
0 missing
P_VSA_MR_3numeric7 unique values
0 missing
SM03_EA.ed.numeric33 unique values
0 missing
SM05_EAnumeric28 unique values
0 missing
SM05_EA.ri.numeric37 unique values
0 missing
SM06_AEA.ed.numeric33 unique values
0 missing
SM06_EAnumeric34 unique values
0 missing
SM06_EA.ri.numeric39 unique values
0 missing
SM07_EAnumeric35 unique values
0 missing
SM10_AEA.bo.numeric36 unique values
0 missing
SM11_AEA.dm.numeric35 unique values
0 missing
SpMax7_Bh.i.numeric35 unique values
0 missing
SpMax8_Bh.e.numeric35 unique values
0 missing
SpMax8_Bh.i.numeric33 unique values
0 missing
SpMin2_Bh.s.numeric39 unique values
0 missing
SpMin7_Bh.e.numeric34 unique values
0 missing
SpMin7_Bh.p.numeric38 unique values
0 missing
SpMin8_Bh.i.numeric29 unique values
0 missing
SpMin8_Bh.p.numeric36 unique values
0 missing
SssCH2numeric31 unique values
0 missing
TIC4numeric39 unique values
0 missing
TIC5numeric39 unique values
0 missing
X5vnumeric38 unique values
0 missing
SpMax6_Bh.p.numeric35 unique values
0 missing
ATSC6mnumeric40 unique values
0 missing
C.002numeric8 unique values
0 missing
Eig02_EA.ri.numeric38 unique values
0 missing
HVcpxnumeric37 unique values
0 missing
P_VSA_LogP_2numeric22 unique values
0 missing
SM07_EA.ri.numeric39 unique values
0 missing
SM08_EA.ri.numeric39 unique values
0 missing
SM09_EA.ri.numeric39 unique values
0 missing
SpMax2_Bh.e.numeric37 unique values
0 missing
SpMax2_Bh.i.numeric33 unique values
0 missing
SpMax2_Bh.m.numeric36 unique values
0 missing
SpMaxA_EA.ed.numeric34 unique values
0 missing
SpMin1_Bh.e.numeric32 unique values
0 missing
SpMin1_Bh.m.numeric33 unique values
0 missing
SpMin1_Bh.p.numeric35 unique values
0 missing
SpMin1_Bh.s.numeric37 unique values
0 missing
SpMin1_Bh.v.numeric34 unique values
0 missing
SpMin5_Bh.s.numeric35 unique values
0 missing
SpMin6_Bh.e.numeric36 unique values
0 missing
SpMin6_Bh.v.numeric32 unique values
0 missing
SsCH3numeric32 unique values
0 missing
P_VSA_m_2numeric37 unique values
0 missing
CATS2D_07_LLnumeric15 unique values
0 missing

62 properties

40
Number of instances (rows) of the dataset.
127
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.
126
Number of numeric attributes.
1
Number of nominal 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.
Second quartile (Median) of entropy among attributes.
3.18
Number of attributes divided by the number of instances.
Average number of distinct values among the attributes of the nominal type.
-0.09
Second quartile (Median) of kurtosis 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.
0.33
Mean skewness among attributes of the numeric type.
4.16
Second quartile (Median) of means among attributes of the numeric type.
Percentage of instances belonging to the most frequent class.
13.01
Mean standard deviation of attributes of the numeric type.
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
Number of instances belonging to the most frequent class.
Minimal entropy among attributes.
0.66
Second quartile (Median) of skewness among attributes of the numeric type.
Maximum entropy among attributes.
-1.4
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
0.87
Second quartile (Median) of standard deviation of attributes of the numeric type.
9.86
Maximum kurtosis among attributes of the numeric type.
0.26
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
302.9
Maximum of means among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
0
Percentage of missing values.
0.53
Third quartile of kurtosis 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.
99.21
Percentage of numeric attributes.
10.28
Third quartile of means among attributes of the numeric type.
The maximum number of distinct values among attributes of the nominal type.
-2.32
Minimum skewness among attributes of the numeric type.
0.79
Percentage of nominal attributes.
Third quartile of mutual information between the nominal attributes and the target attribute.
2.57
Maximum skewness among attributes of the numeric type.
0.06
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
0.97
Third quartile of skewness among attributes of the numeric type.
143.23
Maximum standard deviation of 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.
6.17
Third quartile of standard deviation of attributes of the numeric type.
Average entropy of the attributes.
Number of instances belonging to the least frequent class.
2.25
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
0.39
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.
25.68
Mean of means among attributes of the numeric type.
-0.23
First quartile of skewness among attributes of the numeric type.
0.12
Average class difference between consecutive instances.
Average mutual information between the nominal attributes and the target attribute.
0.42
First quartile of standard deviation of attributes of the numeric type.

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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