Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1785

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1785

deactivated ARFF Publicly available Visibility: public Uploaded 16-07-2016 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: CHEMBL1785 (TID: 247), and it has 1171 rows and 336 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.

338 features

pXC50 (target)numeric685 unique values
0 missing
molecule_id (row identifier)nominal1171 unique values
0 missing
SpMin1_Bh.p.numeric169 unique values
0 missing
Eig07_AEA.bo.numeric442 unique values
0 missing
SpMax7_Bh.i.numeric495 unique values
0 missing
Eig01_EA.ed.numeric248 unique values
0 missing
Eig05_EA.ed.numeric574 unique values
0 missing
SM10_AEA.dm.numeric248 unique values
0 missing
SM14_AEA.dm.numeric574 unique values
0 missing
SpMax_EA.ed.numeric248 unique values
0 missing
piPC06numeric590 unique values
0 missing
JGI2numeric63 unique values
0 missing
GGI5numeric458 unique values
0 missing
P_VSA_s_6numeric305 unique values
0 missing
SRW05numeric8 unique values
0 missing
SM12_EA.ri.numeric785 unique values
0 missing
SpMax3_Bh.p.numeric290 unique values
0 missing
C.035numeric3 unique values
0 missing
SM13_EA.bo.numeric610 unique values
0 missing
SpMin3_Bh.p.numeric251 unique values
0 missing
ATS1inumeric565 unique values
0 missing
SM15_EA.ri.numeric776 unique values
0 missing
ATSC5inumeric923 unique values
0 missing
SpMin2_Bh.e.numeric247 unique values
0 missing
ATS4pnumeric706 unique values
0 missing
RBNnumeric32 unique values
0 missing
piPC02numeric256 unique values
0 missing
IDDEnumeric394 unique values
0 missing
SM02_EA.bo.numeric256 unique values
0 missing
DLS_01numeric4 unique values
0 missing
SpMax4_Bh.v.numeric415 unique values
0 missing
GGI6numeric515 unique values
0 missing
TIC3numeric969 unique values
0 missing
Eta_Fnumeric1139 unique values
0 missing
SpMin2_Bh.i.numeric245 unique values
0 missing
DLS_03numeric6 unique values
0 missing
Eig14_EA.bo.numeric488 unique values
0 missing
Eig08_EA.bo.numeric438 unique values
0 missing
SM15_AEA.ed.numeric573 unique values
0 missing
nIsoxazolesnumeric3 unique values
0 missing
SM09_EA.ed.numeric512 unique values
0 missing
IDMnumeric586 unique values
0 missing
ATSC3inumeric820 unique values
0 missing
Eig01_AEA.ed.numeric167 unique values
0 missing
Senumeric835 unique values
0 missing
SpMax_AEA.ed.numeric167 unique values
0 missing
ATSC6vnumeric1119 unique values
0 missing
Eta_FLnumeric933 unique values
0 missing
nCsp3numeric30 unique values
0 missing
HDcpxnumeric215 unique values
0 missing
Eig02_AEA.dm.numeric356 unique values
0 missing
SpMaxA_AEA.bo.numeric127 unique values
0 missing
Eig06_AEA.dm.numeric547 unique values
0 missing
C.024numeric25 unique values
0 missing
SM03_EAnumeric27 unique values
0 missing
Eig12_AEA.bo.numeric417 unique values
0 missing
ATSC7inumeric934 unique values
0 missing
ATS8vnumeric784 unique values
0 missing
Eig13_EA.ri.numeric546 unique values
0 missing
MWC05numeric471 unique values
0 missing
SpMin4_Bh.v.numeric417 unique values
0 missing
ATS5mnumeric652 unique values
0 missing
Eig13_EA.bo.numeric449 unique values
0 missing
X5solnumeric820 unique values
0 missing
ATS2pnumeric578 unique values
0 missing
Eig14_AEA.bo.numeric436 unique values
0 missing
SM11_EA.ri.numeric749 unique values
0 missing
Eig14_EA.ed.numeric533 unique values
0 missing
nBTnumeric100 unique values
0 missing
SM09_AEA.ri.numeric533 unique values
0 missing
P_VSA_e_1numeric62 unique values
0 missing
TRSnumeric36 unique values
0 missing
P_VSA_m_1numeric62 unique values
0 missing
CATS2D_01_AAnumeric4 unique values
0 missing
P_VSA_v_1numeric62 unique values
0 missing
ATS8snumeric819 unique values
0 missing
SpMin6_Bh.p.numeric414 unique values
0 missing
CATS2D_06_DLnumeric24 unique values
0 missing
ATS1vnumeric544 unique values
0 missing
CMC.80numeric2 unique values
0 missing
P_VSA_s_2numeric78 unique values
0 missing
Eig13_AEA.dm.numeric528 unique values
0 missing
ATS1pnumeric543 unique values
0 missing
Eig01_EAnumeric194 unique values
0 missing
SpMaxA_EA.bo.numeric126 unique values
0 missing
SM09_AEA.bo.numeric194 unique values
0 missing
IVDMnumeric356 unique values
0 missing
SpDiam_EAnumeric194 unique values
0 missing
SpMin5_Bh.p.numeric421 unique values
0 missing
SpMax_EAnumeric194 unique values
0 missing
Eig08_EAnumeric427 unique values
0 missing
Neoplastic.80numeric2 unique values
0 missing
SM02_AEA.dm.numeric427 unique values
0 missing
CATS2D_08_AAnumeric16 unique values
0 missing
SpMax8_Bh.v.numeric489 unique values
0 missing
MATS5inumeric372 unique values
0 missing
GATS2vnumeric392 unique values
0 missing
SM02_EA.ed.numeric369 unique values
0 missing
Eig09_AEA.ed.numeric486 unique values
0 missing
SpDiam_EA.ed.numeric322 unique values
0 missing
SpMax8_Bh.e.numeric500 unique values
0 missing
SM14_EA.dm.numeric222 unique values
0 missing
X5Avnumeric43 unique values
0 missing
nHAccnumeric26 unique values
0 missing
ON0numeric196 unique values
0 missing
GGI8numeric491 unique values
0 missing
Chi0_AEA.bo.numeric656 unique values
0 missing
SRW09numeric77 unique values
0 missing
Chi0_AEA.dm.numeric656 unique values
0 missing
H.047numeric40 unique values
0 missing
Chi0_AEA.ed.numeric656 unique values
0 missing
MPC05numeric158 unique values
0 missing
Chi0_AEA.ri.numeric656 unique values
0 missing
SpMin3_Bh.s.numeric388 unique values
0 missing
Chi0_EAnumeric656 unique values
0 missing
MWC07numeric489 unique values
0 missing
SpMin5_Bh.v.numeric413 unique values
0 missing
SM10_EA.dm.numeric260 unique values
0 missing
P_VSA_LogP_5numeric506 unique values
0 missing
SM12_EA.dm.numeric241 unique values
0 missing
Eig13_EAnumeric437 unique values
0 missing
ATS3inumeric703 unique values
0 missing
SM07_AEA.dm.numeric437 unique values
0 missing
Eig01_AEA.bo.numeric185 unique values
0 missing
SM03_AEA.bo.numeric462 unique values
0 missing
SpMax_AEA.bo.numeric185 unique values
0 missing
SM12_EA.ed.numeric485 unique values
0 missing
SpMin4_Bh.s.numeric442 unique values
0 missing
Eig13_AEA.bo.numeric410 unique values
0 missing
nPyrimidinesnumeric4 unique values
0 missing
TIC2numeric1030 unique values
0 missing
P_VSA_i_2numeric933 unique values
0 missing
SpMAD_EA.dm.numeric386 unique values
0 missing
SpDiam_EA.bo.numeric247 unique values
0 missing
SM04_EAnumeric250 unique values
0 missing
Psi_i_snumeric627 unique values
0 missing
P_VSA_MR_1numeric114 unique values
0 missing
Eta_Lnumeric990 unique values
0 missing
SpMax6_Bh.i.numeric468 unique values
0 missing
JGTnumeric222 unique values
0 missing
SaaNnumeric575 unique values
0 missing
Eig01_EA.bo.numeric243 unique values
0 missing
SpMax6_Bh.p.numeric518 unique values
0 missing
SM11_AEA.ri.numeric243 unique values
0 missing
ATSC8inumeric949 unique values
0 missing
SpMax_EA.bo.numeric243 unique values
0 missing
Eig10_AEA.ri.numeric515 unique values
0 missing
SM05_AEA.ed.numeric490 unique values
0 missing
Eig02_EA.bo.numeric323 unique values
0 missing
Eig01_AEA.ri.numeric246 unique values
0 missing
SM12_AEA.ri.numeric323 unique values
0 missing
SpMax_AEA.ri.numeric246 unique values
0 missing
SpDiam_AEA.ri.numeric342 unique values
0 missing
ATSC6enumeric789 unique values
0 missing
CIC3numeric623 unique values
0 missing
Eig11_EA.bo.numeric420 unique values
0 missing
Psi_i_1numeric1001 unique values
0 missing
PCDnumeric681 unique values
0 missing
Eig07_EA.ri.numeric557 unique values
0 missing
nBnznumeric8 unique values
0 missing
Eta_betaP_Anumeric291 unique values
0 missing
nCarnumeric31 unique values
0 missing
SpMax8_Bh.p.numeric479 unique values
0 missing
Chi1_EA.dm.numeric857 unique values
0 missing
ATSC7enumeric806 unique values
0 missing
Eig07_AEA.ed.numeric442 unique values
0 missing
Eig06_EA.bo.numeric460 unique values
0 missing
Infective.80numeric2 unique values
0 missing
CATS2D_04_LLnumeric37 unique values
0 missing
ATS3enumeric707 unique values
0 missing
ON1Vnumeric822 unique values
0 missing
ALOGP2numeric989 unique values
0 missing
SM08_EA.ri.numeric757 unique values
0 missing
Eig11_AEA.bo.numeric398 unique values
0 missing
Eig10_EA.ed.numeric551 unique values
0 missing
SM05_AEA.ri.numeric551 unique values
0 missing
ATS4inumeric775 unique values
0 missing
ATS2inumeric635 unique values
0 missing
ALOGPnumeric893 unique values
0 missing
ATS2vnumeric567 unique values
0 missing
ATS6pnumeric753 unique values
0 missing
Eig06_AEA.ri.numeric570 unique values
0 missing
Eig06_AEA.bo.numeric454 unique values
0 missing
Hypertens.80numeric2 unique values
0 missing
SM06_AEA.ed.numeric498 unique values
0 missing
Eig09_EA.ed.numeric574 unique values
0 missing
SM04_AEA.ri.numeric574 unique values
0 missing
SpMax8_Bh.m.numeric482 unique values
0 missing
C.008numeric12 unique values
0 missing
Eig07_AEA.ri.numeric568 unique values
0 missing
Eig09_AEA.ri.numeric505 unique values
0 missing
nR06numeric8 unique values
0 missing
SM13_EA.ed.numeric471 unique values
0 missing
ATSC7mnumeric1135 unique values
0 missing
Eta_F_Anumeric536 unique values
0 missing
MWC10numeric520 unique values
0 missing
SpMin6_Bh.v.numeric421 unique values
0 missing
piPC09numeric677 unique values
0 missing
ATS8inumeric845 unique values
0 missing
SpMin8_Bh.s.numeric435 unique values
0 missing
Polnumeric87 unique values
0 missing
ZM1Kupnumeric893 unique values
0 missing
ATS8pnumeric787 unique values
0 missing
Eig06_EAnumeric469 unique values
0 missing
SM14_AEA.bo.numeric469 unique values
0 missing
nCtnumeric6 unique values
0 missing
piPC08numeric648 unique values
0 missing
ATS6vnumeric747 unique values
0 missing
SdssCnumeric698 unique values
0 missing
ATS4enumeric733 unique values
0 missing
Eig10_AEA.ed.numeric459 unique values
0 missing
Eig09_EA.ri.numeric494 unique values
0 missing
SpMaxA_EA.ri.numeric114 unique values
0 missing
SM14_EA.ed.numeric454 unique values
0 missing
Eta_betanumeric200 unique values
0 missing
D.Dtr06numeric758 unique values
0 missing
ATS7vnumeric763 unique values
0 missing
ATS5inumeric792 unique values
0 missing
ATSC3vnumeric1076 unique values
0 missing
SM07_EA.ri.numeric708 unique values
0 missing
Eig06_EA.ri.numeric599 unique values
0 missing
Eig05_EA.bo.numeric451 unique values
0 missing
SM15_AEA.ri.numeric451 unique values
0 missing
C.005numeric6 unique values
0 missing
MATS8pnumeric433 unique values
0 missing
nR05numeric6 unique values
0 missing
NaaCHnumeric26 unique values
0 missing
ATSC7vnumeric1125 unique values
0 missing
ATS6inumeric784 unique values
0 missing
Eig10_AEA.bo.numeric359 unique values
0 missing
Wapnumeric691 unique values
0 missing
CATS2D_02_AAnumeric10 unique values
0 missing
SpMin2_Bh.s.numeric336 unique values
0 missing
ATSC4vnumeric1110 unique values
0 missing
P_VSA_s_4numeric523 unique values
0 missing
SpMin2_Bh.m.numeric217 unique values
0 missing
Eig14_AEA.ed.numeric431 unique values
0 missing
ATS5vnumeric741 unique values
0 missing
NssOnumeric11 unique values
0 missing
Eig11_EA.ed.numeric569 unique values
0 missing
SM06_AEA.ri.numeric569 unique values
0 missing
Eig08_EA.ri.numeric543 unique values
0 missing
piPC05numeric551 unique values
0 missing
ATS6enumeric790 unique values
0 missing
ATS7snumeric768 unique values
0 missing
X4numeric749 unique values
0 missing
Eig07_EAnumeric471 unique values
0 missing
SM15_AEA.bo.numeric471 unique values
0 missing
Eig10_AEA.dm.numeric587 unique values
0 missing
ATS7enumeric808 unique values
0 missing
Eig07_EA.bo.numeric439 unique values
0 missing
MWC04numeric359 unique values
0 missing
SRW08numeric467 unique values
0 missing
Eig10_EA.bo.numeric386 unique values
0 missing
Eig13_AEA.ed.numeric483 unique values
0 missing
C.032numeric3 unique values
0 missing
SpMaxA_AEA.dm.numeric115 unique values
0 missing
ATSC1vnumeric843 unique values
0 missing
IVDEnumeric278 unique values
0 missing
ATSC3pnumeric1047 unique values
0 missing
ATSC6inumeric939 unique values
0 missing
nHnumeric63 unique values
0 missing
X5numeric740 unique values
0 missing
Eig02_AEA.ed.numeric299 unique values
0 missing
ATS6mnumeric729 unique values
0 missing
ATSC7snumeric1142 unique values
0 missing
SM15_EA.bo.numeric628 unique values
0 missing
ATS5enumeric767 unique values
0 missing
ATSC2vnumeric950 unique values
0 missing
Eig09_EAnumeric400 unique values
0 missing
SM03_AEA.dm.numeric400 unique values
0 missing
Eta_alpha_Anumeric91 unique values
0 missing
Eta_Cnumeric1128 unique values
0 missing
Eig08_AEA.bo.numeric424 unique values
0 missing
SpMax2_Bh.i.numeric216 unique values
0 missing
Uinumeric42 unique values
0 missing
X1Kupnumeric983 unique values
0 missing
Eig12_EA.bo.numeric432 unique values
0 missing
ATS8enumeric829 unique values
0 missing
piIDnumeric693 unique values
0 missing
ATS7inumeric817 unique values
0 missing
Eig15_EA.ed.numeric519 unique values
0 missing
SM10_AEA.ri.numeric519 unique values
0 missing
SpMin2_Bh.p.numeric242 unique values
0 missing
Eig08_AEA.ri.numeric538 unique values
0 missing
LLS_02numeric7 unique values
0 missing
SM03_EA.ed.numeric367 unique values
0 missing
MATS8inumeric445 unique values
0 missing
ATSC8vnumeric1124 unique values
0 missing
Eig15_EAnumeric430 unique values
0 missing
SM09_AEA.dm.numeric430 unique values
0 missing
SpMin6_Bh.s.numeric466 unique values
0 missing
SpMin5_Bh.s.numeric460 unique values
0 missing
SRW10numeric478 unique values
0 missing
nABnumeric25 unique values
0 missing
X1MulPernumeric990 unique values
0 missing
Sinumeric831 unique values
0 missing
SM10_EA.ri.numeric789 unique values
0 missing
Eig09_EA.bo.numeric410 unique values
0 missing
Eig09_AEA.bo.numeric390 unique values
0 missing
SpMin3_Bh.v.numeric261 unique values
0 missing
Eig15_EA.ri.numeric560 unique values
0 missing
P_VSA_p_1numeric93 unique values
0 missing
DLS_06numeric6 unique values
0 missing
Eig07_AEA.dm.numeric555 unique values
0 missing
P_VSA_e_2numeric933 unique values
0 missing
ATSC7pnumeric1116 unique values
0 missing
Eig07_EA.ed.numeric576 unique values
0 missing
SM02_AEA.ri.numeric576 unique values
0 missing
SM09_EA.ri.numeric746 unique values
0 missing
Eig15_AEA.ri.numeric546 unique values
0 missing
ATS3vnumeric638 unique values
0 missing
SpMin7_Bh.s.numeric430 unique values
0 missing
SpMin6_Bh.m.numeric439 unique values
0 missing
Eig09_AEA.dm.numeric586 unique values
0 missing
SpMin4_Bh.e.numeric405 unique values
0 missing
Eig10_EAnumeric416 unique values
0 missing
SM04_AEA.dm.numeric416 unique values
0 missing
ATSC4inumeric871 unique values
0 missing
GATS5inumeric422 unique values
0 missing
ATS2enumeric622 unique values
0 missing
CATS2D_06_ALnumeric29 unique values
0 missing
SM14_EA.bo.numeric624 unique values
0 missing
MPC03numeric98 unique values
0 missing
CIDnumeric409 unique values
0 missing
ISIZnumeric100 unique values
0 missing
nATnumeric100 unique values
0 missing
Eig06_AEA.ed.numeric475 unique values
0 missing
P_VSA_i_3numeric638 unique values
0 missing
ATSC3snumeric1141 unique values
0 missing
Eig08_AEA.ed.numeric467 unique values
0 missing
SpMax4_Bh.p.numeric404 unique values
0 missing
Inflammat.80numeric2 unique values
0 missing
nHMnumeric6 unique values
0 missing
ATS6snumeric758 unique values
0 missing
SpMax6_Bh.e.numeric485 unique values
0 missing
X3numeric760 unique values
0 missing
nThiophenesnumeric2 unique values
0 missing

62 properties

1171
Number of instances (rows) of the dataset.
338
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.
337
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.
0.29
Number of attributes divided by the number of instances.
Average number of distinct values among the attributes of the nominal type.
2.12
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.
0.7
Mean skewness among attributes of the numeric type.
4.21
Second quartile (Median) of means among attributes of the numeric type.
Percentage of instances belonging to the most frequent class.
435.2
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.
-0.02
Second quartile (Median) of skewness among attributes of the numeric type.
Maximum entropy among attributes.
-1.54
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
0.54
Second quartile (Median) of standard deviation of attributes of the numeric type.
256.39
Maximum kurtosis among attributes of the numeric type.
-1.05
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
48378.99
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.
4.82
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.
99.7
Percentage of numeric attributes.
9.21
Third quartile of means among attributes of the numeric type.
The maximum number of distinct values among attributes of the nominal type.
-10.42
Minimum skewness among attributes of the numeric type.
0.3
Percentage of nominal attributes.
Third quartile of mutual information between the nominal attributes and the target attribute.
15.14
Maximum skewness among attributes of the numeric type.
0.01
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
1.41
Third quartile of skewness among attributes of the numeric type.
143536.89
Maximum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
0.68
First quartile of kurtosis among attributes of the numeric type.
1.68
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.
1.78
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
11.38
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.
165.83
Mean of means among attributes of the numeric type.
-0.87
First quartile of skewness among attributes of the numeric type.
-0.18
Average class difference between consecutive instances.
Average mutual information between the nominal attributes and the target attribute.
0.28
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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