Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1667689

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1667689

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: CHEMBL1667689 (TID: 103881), and it has 13 rows and 180 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.

182 features

pXC50 (target)numeric13 unique values
0 missing
molecule_id (row identifier)nominal13 unique values
0 missing
ATS6inumeric13 unique values
0 missing
ATSC1snumeric13 unique values
0 missing
ATSC2snumeric13 unique values
0 missing
ATSC3snumeric13 unique values
0 missing
ATSC5enumeric13 unique values
0 missing
ATSC5snumeric13 unique values
0 missing
ATSC6snumeric13 unique values
0 missing
CATS2D_02_DAnumeric4 unique values
0 missing
CATS2D_07_DAnumeric4 unique values
0 missing
DELSnumeric13 unique values
0 missing
Eig03_EA.dm.numeric13 unique values
0 missing
Eig04_EA.dm.numeric7 unique values
0 missing
Eig10_EAnumeric13 unique values
0 missing
Eig12_AEA.ed.numeric12 unique values
0 missing
Eig13_AEA.dm.numeric12 unique values
0 missing
Eta_F_Anumeric13 unique values
0 missing
GATS5pnumeric13 unique values
0 missing
MATS4pnumeric13 unique values
0 missing
MAXDNnumeric11 unique values
0 missing
Menumeric13 unique values
0 missing
MPC03numeric11 unique values
0 missing
MPC04numeric12 unique values
0 missing
O.numeric11 unique values
0 missing
ON0Vnumeric11 unique values
0 missing
piPC08numeric13 unique values
0 missing
P_VSA_e_5numeric10 unique values
0 missing
P_VSA_LogP_5numeric11 unique values
0 missing
P_VSA_m_3numeric10 unique values
0 missing
SdOnumeric13 unique values
0 missing
SdssCnumeric13 unique values
0 missing
SM04_AEA.dm.numeric13 unique values
0 missing
SpMax2_Bh.s.numeric9 unique values
0 missing
SpMax4_Bh.s.numeric6 unique values
0 missing
SpMax6_Bh.s.numeric12 unique values
0 missing
SpMax7_Bh.s.numeric13 unique values
0 missing
SpMax7_Bh.v.numeric13 unique values
0 missing
SssSnumeric13 unique values
0 missing
TIEnumeric13 unique values
0 missing
ATS1mnumeric13 unique values
0 missing
ATS1pnumeric13 unique values
0 missing
ATS1vnumeric13 unique values
0 missing
ATS2enumeric13 unique values
0 missing
ATS3mnumeric13 unique values
0 missing
ATS4mnumeric13 unique values
0 missing
ATS4vnumeric13 unique values
0 missing
ATS5pnumeric13 unique values
0 missing
ATS5vnumeric13 unique values
0 missing
ATS6enumeric13 unique values
0 missing
ATS6snumeric13 unique values
0 missing
ATS7inumeric13 unique values
0 missing
ATS7mnumeric13 unique values
0 missing
ATS8mnumeric13 unique values
0 missing
ATS8pnumeric13 unique values
0 missing
ATS8snumeric13 unique values
0 missing
ATS8vnumeric13 unique values
0 missing
ATSC5inumeric13 unique values
0 missing
ATSC5pnumeric13 unique values
0 missing
ATSC7mnumeric13 unique values
0 missing
ATSC7pnumeric13 unique values
0 missing
ATSC8enumeric13 unique values
0 missing
ATSC8inumeric13 unique values
0 missing
ATSC8mnumeric13 unique values
0 missing
ATSC8pnumeric13 unique values
0 missing
ATSC8snumeric13 unique values
0 missing
ATSC8vnumeric13 unique values
0 missing
BBInumeric10 unique values
0 missing
BIDnumeric12 unique values
0 missing
Chi0_AEA.bo.numeric13 unique values
0 missing
Chi0_AEA.dm.numeric13 unique values
0 missing
Chi0_AEA.ed.numeric13 unique values
0 missing
Chi0_AEA.ri.numeric13 unique values
0 missing
Chi0_EAnumeric13 unique values
0 missing
Chi0_EA.ri.numeric13 unique values
0 missing
Chi1_AEA.bo.numeric13 unique values
0 missing
Chi1_AEA.dm.numeric13 unique values
0 missing
Chi1_AEA.ed.numeric13 unique values
0 missing
Chi1_AEA.ri.numeric13 unique values
0 missing
Chi1_EAnumeric13 unique values
0 missing
Chi1_EA.bo.numeric13 unique values
0 missing
Chi1_EA.ri.numeric13 unique values
0 missing
CIDnumeric13 unique values
0 missing
CSInumeric13 unique values
0 missing
D.Dtr04numeric13 unique values
0 missing
Dznumeric12 unique values
0 missing
ECCnumeric12 unique values
0 missing
Eig05_EAnumeric13 unique values
0 missing
Eig06_AEA.bo.numeric9 unique values
0 missing
Eig06_AEA.ri.numeric12 unique values
0 missing
Eig06_EAnumeric11 unique values
0 missing
Eig06_EA.bo.numeric11 unique values
0 missing
Eig06_EA.ed.numeric12 unique values
0 missing
Eig06_EA.ri.numeric13 unique values
0 missing
Eig08_AEA.bo.numeric12 unique values
0 missing
Eig08_AEA.dm.numeric12 unique values
0 missing
Eig08_AEA.ed.numeric13 unique values
0 missing
Eig08_AEA.ri.numeric13 unique values
0 missing
Eig08_EAnumeric13 unique values
0 missing
Eig08_EA.ed.numeric13 unique values
0 missing
Eig08_EA.ri.numeric13 unique values
0 missing
Eig09_AEA.dm.numeric13 unique values
0 missing
Eig09_AEA.ed.numeric13 unique values
0 missing
Eig09_EA.ed.numeric11 unique values
0 missing
Eig10_AEA.ed.numeric12 unique values
0 missing
Eig12_AEA.bo.numeric13 unique values
0 missing
Eig13_AEA.ed.numeric12 unique values
0 missing
Eig14_AEA.dm.numeric12 unique values
0 missing
Eig14_AEA.ri.numeric12 unique values
0 missing
Eig14_EAnumeric12 unique values
0 missing
Eig14_EA.bo.numeric13 unique values
0 missing
Eig14_EA.ri.numeric13 unique values
0 missing
Eig15_AEA.dm.numeric13 unique values
0 missing
Eta_alphanumeric13 unique values
0 missing
Eta_Cnumeric13 unique values
0 missing
Eta_epsinumeric13 unique values
0 missing
Eta_Lnumeric13 unique values
0 missing
GGI7numeric13 unique values
0 missing
GMTInumeric13 unique values
0 missing
GMTIVnumeric13 unique values
0 missing
HDcpxnumeric13 unique values
0 missing
IDDMnumeric13 unique values
0 missing
IDETnumeric13 unique values
0 missing
IDMnumeric13 unique values
0 missing
IDMTnumeric13 unique values
0 missing
IVDMnumeric13 unique values
0 missing
LPRSnumeric13 unique values
0 missing
MATS1mnumeric12 unique values
0 missing
MDDDnumeric13 unique values
0 missing
MPC01numeric10 unique values
0 missing
MPC02numeric10 unique values
0 missing
MPC05numeric13 unique values
0 missing
MPC06numeric12 unique values
0 missing
MSDnumeric13 unique values
0 missing
MWnumeric13 unique values
0 missing
MWC01numeric10 unique values
0 missing
MWC02numeric11 unique values
0 missing
MWC03numeric12 unique values
0 missing
MWC04numeric13 unique values
0 missing
MWC05numeric12 unique values
0 missing
nBOnumeric10 unique values
0 missing
nHetnumeric7 unique values
0 missing
nSKnumeric11 unique values
0 missing
ON1numeric13 unique values
0 missing
Psi_e_0numeric13 unique values
0 missing
Psi_e_1numeric13 unique values
0 missing
Psi_i_1numeric13 unique values
0 missing
P_VSA_MR_1numeric8 unique values
0 missing
RDCHInumeric13 unique values
0 missing
RDSQnumeric13 unique values
0 missing
S0Knumeric13 unique values
0 missing
S3Knumeric13 unique values
0 missing
SAtotnumeric13 unique values
0 missing
Senumeric13 unique values
0 missing
SM02_AEA.dm.numeric13 unique values
0 missing
SM02_EAnumeric10 unique values
0 missing
SM02_EA.ri.numeric13 unique values
0 missing
SM03_AEA.ri.numeric13 unique values
0 missing
SM03_EA.bo.numeric11 unique values
0 missing
SM04_AEA.ri.numeric11 unique values
0 missing
SM05_EA.bo.numeric13 unique values
0 missing
SM08_AEA.dm.numeric12 unique values
0 missing
SM13_AEA.bo.numeric13 unique values
0 missing
SM14_AEA.bo.numeric11 unique values
0 missing
SM15_AEA.dm.numeric12 unique values
0 missing
SMTInumeric13 unique values
0 missing
SMTIVnumeric13 unique values
0 missing
Spnumeric13 unique values
0 missing
SpAD_AEA.bo.numeric13 unique values
0 missing
SpAD_AEA.dm.numeric13 unique values
0 missing
SpAD_AEA.ed.numeric13 unique values
0 missing
SpAD_AEA.ri.numeric13 unique values
0 missing
SpAD_EAnumeric13 unique values
0 missing
SpAD_EA.ed.numeric13 unique values
0 missing
SpAD_EA.ri.numeric13 unique values
0 missing
SpMax3_Bh.m.numeric13 unique values
0 missing
SpMax4_Bh.e.numeric12 unique values
0 missing
SpMax4_Bh.i.numeric13 unique values
0 missing
SpMax5_Bh.e.numeric13 unique values
0 missing
SpMax5_Bh.i.numeric13 unique values
0 missing
SpMax5_Bh.v.numeric13 unique values
0 missing
SpMaxA_AEA.bo.numeric12 unique values
0 missing

62 properties

13
Number of instances (rows) of the dataset.
182
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.
181
Number of numeric attributes.
1
Number of nominal attributes.
284.08
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.
0.35
Second quartile (Median) of skewness among attributes of the numeric type.
Number of instances belonging to the most frequent class.
-2.34
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
0.56
Second quartile (Median) of standard deviation of attributes of the numeric type.
Maximum entropy among attributes.
-2.18
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
12.32
Maximum kurtosis among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
0
Percentage of missing values.
0.57
Third quartile of kurtosis among attributes of the numeric type.
34862.38
Maximum of means among attributes of the numeric type.
The minimal number of distinct values among attributes of the nominal type.
99.45
Percentage of numeric attributes.
19.87
Third quartile of means among attributes of the numeric type.
Maximum mutual information between the nominal attributes and the target attribute.
-1.43
Minimum skewness among attributes of the numeric 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.
0.01
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
0.58
Third quartile of skewness among attributes of the numeric type.
3.48
Maximum skewness among attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
-0.5
First quartile of kurtosis among attributes of the numeric type.
4.03
Third quartile of standard deviation of attributes of the numeric type.
19872.09
Maximum standard deviation of attributes of the numeric type.
Average entropy of the attributes.
Number of instances belonging to the least frequent class.
2.9
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
0.24
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.
538.53
Mean of means among attributes of the numeric type.
-0.09
First quartile of skewness among attributes of the numeric type.
Average mutual information between the nominal attributes and the target attribute.
0.22
First quartile of standard deviation of attributes of the numeric type.
0.32
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.
0.07
Second quartile (Median) of kurtosis among attributes of the numeric type.
14
Number of attributes divided by the number of instances.
0.29
Mean skewness among attributes of the numeric type.
4.73
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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