Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1991

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1991

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: CHEMBL1991 (TID: 10752), and it has 1266 rows and 208 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.

210 features

pXC50 (target)numeric416 unique values
0 missing
molecule_id (row identifier)nominal1266 unique values
0 missing
SpMax1_Bh.i.numeric271 unique values
0 missing
SM06_EA.bo.numeric684 unique values
0 missing
SM05_EA.bo.numeric624 unique values
0 missing
SM07_EA.bo.numeric695 unique values
0 missing
SM15_EA.bo.numeric740 unique values
0 missing
SM08_EA.bo.numeric710 unique values
0 missing
D.Dtr09numeric591 unique values
0 missing
nCIRnumeric18 unique values
0 missing
SaaNnumeric883 unique values
0 missing
D.Dtr12numeric116 unique values
0 missing
nR12numeric5 unique values
0 missing
piPC09numeric800 unique values
0 missing
N.067numeric4 unique values
0 missing
SpDiam_EA.ed.numeric617 unique values
0 missing
SRW05numeric8 unique values
0 missing
piPC08numeric773 unique values
0 missing
piPC06numeric694 unique values
0 missing
SM15_EA.ed.numeric761 unique values
0 missing
Eig01_EA.ed.numeric524 unique values
0 missing
SM10_AEA.dm.numeric524 unique values
0 missing
SpMax_EA.ed.numeric524 unique values
0 missing
GATS1inumeric609 unique values
0 missing
piPC05numeric643 unique values
0 missing
CATS2D_08_DLnumeric12 unique values
0 missing
SpMin8_Bh.s.numeric435 unique values
0 missing
Eig01_AEA.ed.numeric401 unique values
0 missing
SpMax_AEA.ed.numeric401 unique values
0 missing
nR05numeric5 unique values
0 missing
SpMax1_Bh.e.numeric265 unique values
0 missing
Eig01_AEA.bo.numeric371 unique values
0 missing
SpMax_AEA.bo.numeric371 unique values
0 missing
SssNHnumeric775 unique values
0 missing
SpMax1_Bh.m.numeric359 unique values
0 missing
NssNHnumeric5 unique values
0 missing
SpMin7_Bh.s.numeric491 unique values
0 missing
ATSC2mnumeric1123 unique values
0 missing
P_VSA_LogP_7numeric120 unique values
0 missing
Eig01_EAnumeric364 unique values
0 missing
SM09_AEA.bo.numeric364 unique values
0 missing
SpDiam_EAnumeric364 unique values
0 missing
SpMax_EAnumeric364 unique values
0 missing
piPC07numeric747 unique values
0 missing
SpMaxA_AEA.dm.numeric159 unique values
0 missing
C.029numeric4 unique values
0 missing
SsClnumeric184 unique values
0 missing
SM11_EAnumeric741 unique values
0 missing
nImidazolesnumeric3 unique values
0 missing
Eig02_AEA.dm.numeric548 unique values
0 missing
Eig01_EA.bo.numeric409 unique values
0 missing
SM11_AEA.ri.numeric409 unique values
0 missing
SpMax_EA.bo.numeric409 unique values
0 missing
SM14_EA.bo.numeric754 unique values
0 missing
CATS2D_03_AAnumeric8 unique values
0 missing
Eig02_EA.bo.numeric503 unique values
0 missing
SM12_AEA.ri.numeric503 unique values
0 missing
SM10_EA.bo.numeric757 unique values
0 missing
SM14_EA.ed.numeric761 unique values
0 missing
CATS2D_05_DAnumeric6 unique values
0 missing
Eig07_EA.bo.numeric646 unique values
0 missing
piPC10numeric817 unique values
0 missing
SM06_EA.ed.numeric729 unique values
0 missing
GATS4vnumeric406 unique values
0 missing
MATS1inumeric502 unique values
0 missing
SM09_EA.bo.numeric745 unique values
0 missing
nPyrazolesnumeric3 unique values
0 missing
Eig05_EA.ed.numeric811 unique values
0 missing
SM14_AEA.dm.numeric811 unique values
0 missing
Eta_betaS_Anumeric135 unique values
0 missing
MAXDPnumeric1041 unique values
0 missing
Eta_betaP_Anumeric312 unique values
0 missing
SM12_EAnumeric764 unique values
0 missing
ATSC1mnumeric1057 unique values
0 missing
piPC04numeric621 unique values
0 missing
SM13_EA.bo.numeric742 unique values
0 missing
NaasCnumeric14 unique values
0 missing
MATS4pnumeric417 unique values
0 missing
Eig02_AEA.ed.numeric520 unique values
0 missing
SaasNnumeric224 unique values
0 missing
SM12_AEA.ed.numeric756 unique values
0 missing
TRSnumeric38 unique values
0 missing
P_VSA_MR_5numeric904 unique values
0 missing
Rbridnumeric9 unique values
0 missing
X4Anumeric51 unique values
0 missing
MATS4vnumeric406 unique values
0 missing
Eig02_AEA.ri.numeric522 unique values
0 missing
N.070numeric3 unique values
0 missing
GATS8inumeric527 unique values
0 missing
SM13_AEA.ed.numeric761 unique values
0 missing
CATS2D_07_DLnumeric13 unique values
0 missing
SpMin2_Bh.p.numeric263 unique values
0 missing
ATS7snumeric868 unique values
0 missing
CATS2D_03_DAnumeric6 unique values
0 missing
NaaaCnumeric8 unique values
0 missing
SM13_EAnumeric781 unique values
0 missing
SpDiam_AEA.bo.numeric467 unique values
0 missing
SM12_EA.ed.numeric772 unique values
0 missing
GGI10numeric284 unique values
0 missing
Eta_FLnumeric1075 unique values
0 missing
Eig07_EA.ri.numeric745 unique values
0 missing
Eta_L_Anumeric138 unique values
0 missing
Eig02_EA.ed.numeric679 unique values
0 missing
SM11_AEA.dm.numeric679 unique values
0 missing
Eig09_AEA.ed.numeric673 unique values
0 missing
SM13_EA.ed.numeric772 unique values
0 missing
SM12_EA.bo.numeric755 unique values
0 missing
Eig07_AEA.ed.numeric689 unique values
0 missing
SM14_EAnumeric787 unique values
0 missing
SpMin8_Bh.e.numeric545 unique values
0 missing
C.numeric160 unique values
0 missing
SpMin8_Bh.i.numeric557 unique values
0 missing
NaasNnumeric4 unique values
0 missing
SM15_EAnumeric793 unique values
0 missing
Eig05_AEA.ed.numeric645 unique values
0 missing
nRNHRnumeric3 unique values
0 missing
SM14_AEA.ed.numeric761 unique values
0 missing
SpDiam_AEA.ri.numeric447 unique values
0 missing
CATS2D_03_ALnumeric21 unique values
0 missing
Eig11_AEA.ed.numeric624 unique values
0 missing
SRW07numeric33 unique values
0 missing
nCsp3numeric19 unique values
0 missing
Eig10_AEA.bo.numeric630 unique values
0 missing
SM11_EA.bo.numeric739 unique values
0 missing
P_VSA_LogP_4numeric451 unique values
0 missing
P_VSA_MR_7numeric181 unique values
0 missing
D.Dtr05numeric749 unique values
0 missing
MATS4inumeric368 unique values
0 missing
ATS3snumeric774 unique values
0 missing
Eig04_AEA.ed.numeric617 unique values
0 missing
MATS3vnumeric363 unique values
0 missing
MATS6mnumeric458 unique values
0 missing
Eig03_AEA.ed.numeric574 unique values
0 missing
Eig04_EA.bo.numeric630 unique values
0 missing
SM14_AEA.ri.numeric630 unique values
0 missing
C.006numeric11 unique values
0 missing
SRW09numeric118 unique values
0 missing
SM04_EA.ri.numeric725 unique values
0 missing
MATS3pnumeric373 unique values
0 missing
CATS2D_02_AAnumeric7 unique values
0 missing
Eig10_EA.bo.numeric678 unique values
0 missing
C.034numeric5 unique values
0 missing
SpMin7_Bh.e.numeric568 unique values
0 missing
Eig07_EA.ed.numeric800 unique values
0 missing
SM02_AEA.ri.numeric800 unique values
0 missing
SM11_EA.ed.numeric788 unique values
0 missing
X1Anumeric58 unique values
0 missing
N.073numeric4 unique values
0 missing
SpDiam_EA.bo.numeric414 unique values
0 missing
Eig09_EAnumeric631 unique values
0 missing
SM03_AEA.dm.numeric631 unique values
0 missing
SpMax6_Bh.i.numeric568 unique values
0 missing
SpMax5_Bh.e.numeric588 unique values
0 missing
SM04_EA.ed.numeric716 unique values
0 missing
D.Dtr06numeric977 unique values
0 missing
Eig11_EA.bo.numeric661 unique values
0 missing
Eta_FL_Anumeric143 unique values
0 missing
SM10_EA.ed.numeric795 unique values
0 missing
SM04_EA.bo.numeric618 unique values
0 missing
SpMax5_Bh.v.numeric607 unique values
0 missing
Eig13_AEA.ed.numeric640 unique values
0 missing
Eig10_EAnumeric617 unique values
0 missing
SM04_AEA.dm.numeric617 unique values
0 missing
P_VSA_LogP_6numeric214 unique values
0 missing
SpMin1_Bh.v.numeric205 unique values
0 missing
X2Anumeric67 unique values
0 missing
Minumeric69 unique values
0 missing
SM08_AEA.ed.numeric707 unique values
0 missing
SpMin5_Bh.s.numeric571 unique values
0 missing
Eig10_AEA.dm.numeric723 unique values
0 missing
Eig10_AEA.ri.numeric738 unique values
0 missing
TPSA.Tot.numeric703 unique values
0 missing
SpMax1_Bh.p.numeric273 unique values
0 missing
Eig03_EA.bo.numeric594 unique values
0 missing
SM13_AEA.ri.numeric594 unique values
0 missing
MWC08numeric633 unique values
0 missing
SpDiam_AEA.ed.numeric569 unique values
0 missing
SM06_EA.ri.numeric755 unique values
0 missing
SpMax6_Bh.v.numeric623 unique values
0 missing
SpMin4_Bh.s.numeric547 unique values
0 missing
SM07_AEA.ed.numeric693 unique values
0 missing
Eig14_EA.ed.numeric717 unique values
0 missing
SM09_AEA.ri.numeric717 unique values
0 missing
nCLnumeric4 unique values
0 missing
NsClnumeric4 unique values
0 missing
P_VSA_e_4numeric4 unique values
0 missing
SpMin4_Bh.m.numeric513 unique values
0 missing
ATS4snumeric787 unique values
0 missing
CATS2D_02_DAnumeric9 unique values
0 missing
Eig02_EA.ri.numeric513 unique values
0 missing
Eig05_AEA.ri.numeric693 unique values
0 missing
MATS3inumeric414 unique values
0 missing
SM03_EA.ed.numeric420 unique values
0 missing
SpMin6_Bh.v.numeric547 unique values
0 missing
MPC06numeric204 unique values
0 missing
Eig06_EAnumeric627 unique values
0 missing
SM14_AEA.bo.numeric627 unique values
0 missing
P_VSA_s_2numeric83 unique values
0 missing
Eig11_AEA.ri.numeric733 unique values
0 missing
SpDiam_EA.ri.numeric410 unique values
0 missing
SM06_AEA.ed.numeric674 unique values
0 missing
Eig04_EAnumeric573 unique values
0 missing
SM12_AEA.bo.numeric573 unique values
0 missing
SpMin6_Bh.s.numeric567 unique values
0 missing
SM03_EA.bo.numeric134 unique values
0 missing
MPC10numeric343 unique values
0 missing
SpMax6_Bh.p.numeric597 unique values
0 missing
Eig13_EA.ed.numeric706 unique values
0 missing
SM08_AEA.ri.numeric706 unique values
0 missing
Eig11_EA.ed.numeric711 unique values
0 missing

62 properties

1266
Number of instances (rows) of the dataset.
210
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.
209
Number of numeric attributes.
1
Number of nominal attributes.
0.84
Second quartile (Median) of kurtosis among attributes of the numeric type.
0.17
Number of attributes divided by the number of instances.
Average number of distinct values among the attributes of the nominal type.
4.03
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.
0.32
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.
4.15
Mean standard deviation of attributes of the numeric type.
0.04
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.
0.52
Second quartile (Median) of standard deviation of attributes of the numeric type.
Maximum entropy among attributes.
-1.02
Minimum kurtosis among attributes of the numeric type.
-0.09
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
144.13
Maximum kurtosis among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
0
Percentage of missing values.
2.64
Third quartile of kurtosis among attributes of the numeric type.
251.52
Maximum of means among attributes of the numeric type.
The minimal number of distinct values among attributes of the nominal type.
99.52
Percentage of numeric attributes.
8.29
Third quartile of means among attributes of the numeric type.
Maximum mutual information between the nominal attributes and the target attribute.
-1.58
Minimum skewness among attributes of the numeric type.
0.48
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.
0.74
Third quartile of skewness among attributes of the numeric type.
10.82
Maximum skewness among attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
0.12
First quartile of kurtosis among attributes of the numeric type.
1.1
Third quartile of standard deviation of attributes of the numeric type.
168.4
Maximum standard deviation of attributes of the numeric type.
Number of instances belonging to the least frequent class.
1.14
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.
3.61
Mean kurtosis among attributes of the numeric type.
-0.47
First quartile of skewness among attributes of the numeric type.
11.39
Mean of means among attributes of the numeric type.
0.27
First quartile of standard deviation of attributes of the numeric type.
0.31
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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