Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4282

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4282

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: CHEMBL4282 (TID: 12666), and it has 2243 rows and 354 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.

356 features

pXC50 (target)numeric762 unique values
0 missing
molecule_id (row identifier)nominal2243 unique values
0 missing
Chi1_AEA.bo.numeric1378 unique values
0 missing
CATS2D_06_APnumeric5 unique values
0 missing
Chi1_AEA.dm.numeric1378 unique values
0 missing
NaaNHnumeric4 unique values
0 missing
Chi1_AEA.ed.numeric1378 unique values
0 missing
SpDiam_EA.bo.numeric602 unique values
0 missing
Chi1_AEA.ri.numeric1378 unique values
0 missing
Eig01_EA.bo.numeric596 unique values
0 missing
Chi1_EAnumeric1378 unique values
0 missing
SM11_AEA.ri.numeric596 unique values
0 missing
MWC05numeric824 unique values
0 missing
SpMax_EA.bo.numeric596 unique values
0 missing
Eig11_AEA.ed.numeric975 unique values
0 missing
NsssCHnumeric11 unique values
0 missing
GATS2snumeric633 unique values
0 missing
CATS2D_02_PLnumeric6 unique values
0 missing
Psi_e_Anumeric757 unique values
0 missing
C.002numeric21 unique values
0 missing
Psi_i_Anumeric757 unique values
0 missing
NaaaCnumeric7 unique values
0 missing
nCsp3numeric34 unique values
0 missing
CATS2D_07_PLnumeric9 unique values
0 missing
C.008numeric9 unique values
0 missing
DECCnumeric1042 unique values
0 missing
SRW06numeric599 unique values
0 missing
CATS2D_06_PLnumeric10 unique values
0 missing
X1Madnumeric1872 unique values
0 missing
Eig04_EA.ed.numeric1276 unique values
0 missing
Eig02_EA.ed.numeric1092 unique values
0 missing
SM13_AEA.dm.numeric1276 unique values
0 missing
SM11_AEA.dm.numeric1092 unique values
0 missing
CATS2D_09_PLnumeric12 unique values
0 missing
Svnumeric1664 unique values
0 missing
IC2numeric1001 unique values
0 missing
Uindexnumeric1646 unique values
0 missing
N.066numeric9 unique values
0 missing
SpMax8_Bh.m.numeric852 unique values
0 missing
nRNH2numeric9 unique values
0 missing
Eig12_EA.ed.numeric1143 unique values
0 missing
CATS2D_07_AAnumeric10 unique values
0 missing
SM07_AEA.ri.numeric1143 unique values
0 missing
Eig13_AEA.ed.numeric921 unique values
0 missing
Eig06_AEA.dm.numeric1036 unique values
0 missing
Eig01_EA.dm.numeric147 unique values
0 missing
H.052numeric21 unique values
0 missing
SpMax_EA.dm.numeric147 unique values
0 missing
X4vnumeric1721 unique values
0 missing
SsssCHnumeric816 unique values
0 missing
X3numeric1532 unique values
0 missing
SaaNHnumeric522 unique values
0 missing
CSInumeric975 unique values
0 missing
CATS2D_03_APnumeric6 unique values
0 missing
O.numeric129 unique values
0 missing
SpMin5_Bh.e.numeric746 unique values
0 missing
Eig13_AEA.ri.numeric1181 unique values
0 missing
SpMin1_Bh.s.numeric425 unique values
0 missing
SpMaxA_EAnumeric170 unique values
0 missing
MATS3enumeric418 unique values
0 missing
IDDMnumeric520 unique values
0 missing
Infective.50numeric2 unique values
0 missing
Chi0_EA.ri.numeric1927 unique values
0 missing
SpMax2_Bh.e.numeric391 unique values
0 missing
Eig15_AEA.ri.numeric1215 unique values
0 missing
GATS6vnumeric472 unique values
0 missing
nSKnumeric67 unique values
0 missing
P_VSA_LogP_2numeric494 unique values
0 missing
CATS2D_03_DPnumeric5 unique values
0 missing
Hypnotic.80numeric2 unique values
0 missing
UNIPnumeric328 unique values
0 missing
SpMin5_Bh.i.numeric738 unique values
0 missing
SpAD_AEA.bo.numeric1731 unique values
0 missing
SM03_EA.bo.numeric142 unique values
0 missing
ATS4vnumeric1084 unique values
0 missing
nCconjnumeric11 unique values
0 missing
P_VSA_m_2numeric1886 unique values
0 missing
nCsnumeric25 unique values
0 missing
SM06_AEA.bo.numeric848 unique values
0 missing
CATS2D_08_PLnumeric9 unique values
0 missing
GGI10numeric378 unique values
0 missing
Eig06_EA.ed.numeric1333 unique values
0 missing
X1numeric1158 unique values
0 missing
SM15_AEA.dm.numeric1333 unique values
0 missing
Eig07_EA.ri.numeric961 unique values
0 missing
SpMin4_Bh.v.numeric615 unique values
0 missing
SaaNnumeric1548 unique values
0 missing
SpMin5_Bh.v.numeric683 unique values
0 missing
S1Knumeric1331 unique values
0 missing
Eig13_AEA.bo.numeric1020 unique values
0 missing
SpMaxA_AEA.ed.numeric292 unique values
0 missing
GATS6pnumeric564 unique values
0 missing
SpMaxA_AEA.bo.numeric226 unique values
0 missing
ATSC7mnumeric2086 unique values
0 missing
ATS3vnumeric993 unique values
0 missing
DLS_05numeric3 unique values
0 missing
IDMnumeric1200 unique values
0 missing
SAdonnumeric145 unique values
0 missing
SpMax7_Bh.p.numeric804 unique values
0 missing
Eig02_EAnumeric654 unique values
0 missing
ATSC1vnumeric1682 unique values
0 missing
SM10_AEA.bo.numeric654 unique values
0 missing
CIDnumeric719 unique values
0 missing
Eig01_AEA.bo.numeric511 unique values
0 missing
ATS3pnumeric1036 unique values
0 missing
SpMax_AEA.bo.numeric511 unique values
0 missing
H.numeric234 unique values
0 missing
SpMax4_Bh.e.numeric717 unique values
0 missing
SpMax6_Bh.m.numeric847 unique values
0 missing
Eig07_AEA.bo.numeric878 unique values
0 missing
ATSC2vnumeric1836 unique values
0 missing
Eig09_EA.ed.numeric1252 unique values
0 missing
Xtnumeric169 unique values
0 missing
SM04_AEA.ri.numeric1252 unique values
0 missing
Eig11_EAnumeric885 unique values
0 missing
Eig01_EA.ri.numeric550 unique values
0 missing
SM05_AEA.dm.numeric885 unique values
0 missing
SpMax_EA.ri.numeric550 unique values
0 missing
Eig08_AEA.dm.numeric1028 unique values
0 missing
Eig03_AEA.bo.numeric696 unique values
0 missing
ATSC5mnumeric2094 unique values
0 missing
SpMax5_Bh.p.numeric818 unique values
0 missing
ATS2pnumeric947 unique values
0 missing
Eig09_AEA.ed.numeric1027 unique values
0 missing
ATS5vnumeric1149 unique values
0 missing
SM12_EA.dm.numeric394 unique values
0 missing
Eig10_EA.bo.numeric1026 unique values
0 missing
ATSC6mnumeric2094 unique values
0 missing
Rbridnumeric9 unique values
0 missing
Eig15_AEA.ed.numeric955 unique values
0 missing
Eta_epsi_Anumeric249 unique values
0 missing
nPyrrolesnumeric4 unique values
0 missing
Eig15_EA.ri.numeric1200 unique values
0 missing
CATS2D_05_PLnumeric10 unique values
0 missing
Senumeric1619 unique values
0 missing
P_VSA_e_3numeric508 unique values
0 missing
ATS8inumeric1314 unique values
0 missing
SpMin2_Bh.s.numeric500 unique values
0 missing
X5vnumeric1620 unique values
0 missing
SpMin4_Bh.m.numeric643 unique values
0 missing
HDcpxnumeric344 unique values
0 missing
Eig02_AEA.dm.numeric812 unique values
0 missing
Eig10_AEA.ri.numeric1044 unique values
0 missing
SpMax5_Bh.v.numeric797 unique values
0 missing
P_VSA_LogP_5numeric1385 unique values
0 missing
ATSC4pnumeric1991 unique values
0 missing
RDCHInumeric1231 unique values
0 missing
NssCH2numeric27 unique values
0 missing
Chi0_AEA.bo.numeric1111 unique values
0 missing
Eta_Cnumeric2091 unique values
0 missing
Chi0_AEA.dm.numeric1111 unique values
0 missing
ATSC8mnumeric2076 unique values
0 missing
Chi0_AEA.ed.numeric1111 unique values
0 missing
Eig12_AEA.dm.numeric995 unique values
0 missing
Chi0_AEA.ri.numeric1111 unique values
0 missing
SpMin2_Bh.v.numeric318 unique values
0 missing
Chi0_EAnumeric1111 unique values
0 missing
ATSC6vnumeric2040 unique values
0 missing
ATSC8vnumeric2037 unique values
0 missing
SpMin4_Bh.i.numeric725 unique values
0 missing
ATSC1inumeric842 unique values
0 missing
Eig13_AEA.dm.numeric1071 unique values
0 missing
SpMin5_Bh.p.numeric686 unique values
0 missing
RBFnumeric185 unique values
0 missing
ATS7mnumeric1186 unique values
0 missing
SpMin3_Bh.v.numeric470 unique values
0 missing
ATSC2pnumeric1790 unique values
0 missing
Eig09_AEA.dm.numeric1022 unique values
0 missing
IVDMnumeric531 unique values
0 missing
SpMin4_Bh.e.numeric712 unique values
0 missing
IC3numeric961 unique values
0 missing
SpMax4_Bh.i.numeric683 unique values
0 missing
Eig15_EA.ed.numeric1234 unique values
0 missing
Eig11_EA.bo.numeric1021 unique values
0 missing
SM10_AEA.ri.numeric1234 unique values
0 missing
ATSC4mnumeric2086 unique values
0 missing
Eig10_EA.ri.numeric1047 unique values
0 missing
Sinumeric1650 unique values
0 missing
X1solnumeric1343 unique values
0 missing
Eig13_EA.ed.numeric1169 unique values
0 missing
IC4numeric902 unique values
0 missing
SM08_AEA.ri.numeric1169 unique values
0 missing
SpMin6_Bh.p.numeric730 unique values
0 missing
Eig13_EA.bo.numeric1123 unique values
0 missing
Depressant.80numeric2 unique values
0 missing
ATS4inumeric1166 unique values
0 missing
AECCnumeric1207 unique values
0 missing
ATS4enumeric1119 unique values
0 missing
TIC1numeric1878 unique values
0 missing
ATS3enumeric1054 unique values
0 missing
Eig04_AEA.ed.numeric882 unique values
0 missing
ATSC7pnumeric2007 unique values
0 missing
SpMax6_Bh.i.numeric778 unique values
0 missing
ATS2enumeric972 unique values
0 missing
CATS2D_09_LLnumeric41 unique values
0 missing
ATS2inumeric1028 unique values
0 missing
SpMax4_Bh.m.numeric705 unique values
0 missing
MATS4inumeric449 unique values
0 missing
SpAD_AEA.ri.numeric2066 unique values
0 missing
N.073numeric4 unique values
0 missing
Eig12_AEA.ed.numeric942 unique values
0 missing
ATSC6pnumeric2018 unique values
0 missing
SpMin2_Bh.p.numeric309 unique values
0 missing
SpMax2_Bh.m.numeric453 unique values
0 missing
P_VSA_MR_7numeric251 unique values
0 missing
Eig04_EA.bo.numeric872 unique values
0 missing
SM14_AEA.ri.numeric872 unique values
0 missing
SpMax7_Bh.e.numeric823 unique values
0 missing
SpMin4_Bh.p.numeric627 unique values
0 missing
Eig14_AEA.dm.numeric1094 unique values
0 missing
Eta_Lnumeric1766 unique values
0 missing
ATS6enumeric1204 unique values
0 missing
ON1Vnumeric1471 unique values
0 missing
nPyridinesnumeric5 unique values
0 missing
S2Knumeric1505 unique values
0 missing
SAtotnumeric1905 unique values
0 missing
ATSC3mnumeric2019 unique values
0 missing
ATSC7vnumeric2043 unique values
0 missing
Eig14_EA.ed.numeric1207 unique values
0 missing
SM09_AEA.ri.numeric1207 unique values
0 missing
SpMin5_Bh.m.numeric738 unique values
0 missing
ATS7inumeric1294 unique values
0 missing
ATS3inumeric1071 unique values
0 missing
SpMin6_Bh.s.numeric738 unique values
0 missing
SRW09numeric140 unique values
0 missing
Eig12_EA.ri.numeric1077 unique values
0 missing
Eig10_AEA.bo.numeric946 unique values
0 missing
P_VSA_MR_5numeric1529 unique values
0 missing
nBTnumeric122 unique values
0 missing
SpMax4_Bh.v.numeric787 unique values
0 missing
SpMin8_Bh.v.numeric772 unique values
0 missing
P_VSA_s_5numeric88 unique values
0 missing
Yindexnumeric631 unique values
0 missing
TIC4numeric1336 unique values
0 missing
TIC3numeric1483 unique values
0 missing
SM06_EA.dm.numeric585 unique values
0 missing
Eig11_AEA.bo.numeric918 unique values
0 missing
SpDiam_EA.dm.numeric174 unique values
0 missing
ATS7pnumeric1267 unique values
0 missing
SpMax5_Bh.e.numeric793 unique values
0 missing
ATSC5vnumeric2051 unique values
0 missing
CATS2D_03_LLnumeric37 unique values
0 missing
S3Knumeric1565 unique values
0 missing
SpMin8_Bh.e.numeric756 unique values
0 missing
ATSC3pnumeric1918 unique values
0 missing
SpMax2_Bh.v.numeric423 unique values
0 missing
VvdwZAZnumeric1722 unique values
0 missing
SpMax7_Bh.i.numeric793 unique values
0 missing
PHInumeric1540 unique values
0 missing
ATS7vnumeric1254 unique values
0 missing
ATS5enumeric1167 unique values
0 missing
SpMin8_Bh.i.numeric736 unique values
0 missing
SpMin5_Bh.s.numeric777 unique values
0 missing
SsNH2numeric782 unique values
0 missing
ATS2vnumeric926 unique values
0 missing
SpMax5_Bh.i.numeric764 unique values
0 missing
SpMin8_Bh.p.numeric787 unique values
0 missing
SpMax4_Bh.p.numeric795 unique values
0 missing
ATS7enumeric1269 unique values
0 missing
SpMAD_EAnumeric181 unique values
0 missing
SpMin3_Bh.e.numeric539 unique values
0 missing
ATSC5pnumeric1986 unique values
0 missing
SpMax5_Bh.m.numeric787 unique values
0 missing
GATS2enumeric800 unique values
0 missing
SpMaxA_EA.bo.numeric223 unique values
0 missing
ATS4pnumeric1097 unique values
0 missing
Eig13_EAnumeric961 unique values
0 missing
SM07_AEA.dm.numeric961 unique values
0 missing
CATS2D_01_DAnumeric3 unique values
0 missing
ATS6inumeric1246 unique values
0 missing
Eig13_EA.ri.numeric1151 unique values
0 missing
Eig14_EA.ri.numeric1152 unique values
0 missing
X5numeric1513 unique values
0 missing
Eig12_EA.bo.numeric1062 unique values
0 missing
Spnumeric1537 unique values
0 missing
SpMax3_Bh.v.numeric573 unique values
0 missing
ATSC3vnumeric1951 unique values
0 missing
ATS5inumeric1225 unique values
0 missing
SM08_EA.bo.numeric1025 unique values
0 missing
SM09_EA.bo.numeric1096 unique values
0 missing
ATS1inumeric927 unique values
0 missing
C.006numeric11 unique values
0 missing
VvdwMGnumeric1533 unique values
0 missing
Vxnumeric1533 unique values
0 missing
ATS6vnumeric1187 unique values
0 missing
ATS6pnumeric1217 unique values
0 missing
nR09numeric7 unique values
0 missing
SM10_EA.dm.numeric416 unique values
0 missing
D.Dtr09numeric1039 unique values
0 missing
ATSC4vnumeric2040 unique values
0 missing
SM06_EA.ri.numeric1041 unique values
0 missing
ATS8pnumeric1281 unique values
0 missing
X1Kupnumeric1837 unique values
0 missing
Psi_i_1numeric1903 unique values
0 missing
SpMin4_Bh.s.numeric732 unique values
0 missing
ATSC8pnumeric1972 unique values
0 missing
SpMin2_Bh.m.numeric366 unique values
0 missing
Eig11_EA.ri.numeric1028 unique values
0 missing
Chi1_EA.bo.numeric1619 unique values
0 missing
C.027numeric7 unique values
0 missing
ATSC3inumeric1285 unique values
0 missing
MATS6mnumeric480 unique values
0 missing
SpMin7_Bh.m.numeric731 unique values
0 missing
Eig03_AEA.ri.numeric747 unique values
0 missing
X1MulPernumeric1806 unique values
0 missing
PCDnumeric1382 unique values
0 missing
Eig12_AEA.ri.numeric1114 unique values
0 missing
Eig02_AEA.ri.numeric668 unique values
0 missing
BIDnumeric195 unique values
0 missing
SpMin3_Bh.i.numeric571 unique values
0 missing
SpMin8_Bh.m.numeric753 unique values
0 missing
Eig14_AEA.ed.numeric965 unique values
0 missing
Eig10_EA.ed.numeric1201 unique values
0 missing
SM05_AEA.ri.numeric1201 unique values
0 missing
X1Pernumeric1795 unique values
0 missing
SpMax3_Bh.p.numeric585 unique values
0 missing
TIC5numeric1299 unique values
0 missing
Eig12_EAnumeric913 unique values
0 missing
SM06_AEA.dm.numeric913 unique values
0 missing
Eta_alphanumeric920 unique values
0 missing
Xindexnumeric362 unique values
0 missing
SpMax7_Bh.v.numeric826 unique values
0 missing
SaaaCnumeric1022 unique values
0 missing
Eig07_EA.bo.numeric920 unique values
0 missing
TIC2numeric1823 unique values
0 missing
C.031numeric4 unique values
0 missing
SpMax1_Bh.e.numeric274 unique values
0 missing
Eta_C_Anumeric645 unique values
0 missing
ATS5pnumeric1154 unique values
0 missing
X5solnumeric1522 unique values
0 missing
ATS8vnumeric1276 unique values
0 missing
ATS1pnumeric916 unique values
0 missing
P_VSA_MR_2numeric356 unique values
0 missing
MPC03numeric105 unique values
0 missing
nHnumeric75 unique values
0 missing
SpMaxA_EA.ed.numeric426 unique values
0 missing
Eig03_EA.ed.numeric1198 unique values
0 missing
SM12_AEA.dm.numeric1198 unique values
0 missing
ATS1enumeric916 unique values
0 missing
SM08_EA.dm.numeric521 unique values
0 missing
Eig03_EAnumeric688 unique values
0 missing
SM11_AEA.bo.numeric688 unique values
0 missing
CATS2D_07_DAnumeric9 unique values
0 missing
SpMax1_Bh.s.numeric322 unique values
0 missing
Rperimnumeric42 unique values
0 missing
ATS8enumeric1323 unique values
0 missing
Eig01_AEA.ed.numeric653 unique values
0 missing
SpMax_AEA.ed.numeric653 unique values
0 missing
ISIZnumeric114 unique values
0 missing
nATnumeric114 unique values
0 missing
nCONNnumeric3 unique values
0 missing
ATS1vnumeric896 unique values
0 missing
Chi0_EA.bo.numeric1551 unique values
0 missing
Eig11_AEA.dm.numeric1016 unique values
0 missing
Psi_i_0numeric1774 unique values
0 missing
CATS2D_03_PLnumeric7 unique values
0 missing

62 properties

2243
Number of instances (rows) of the dataset.
356
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.
355
Number of numeric attributes.
1
Number of nominal attributes.
Average entropy of the attributes.
Number of instances belonging to the least frequent class.
1.31
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
6.27
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.
20.38
Mean of means among attributes of the numeric type.
-0.78
First quartile of skewness among attributes of the numeric type.
Average mutual information between the nominal attributes and the target attribute.
0.29
First quartile of standard deviation of attributes of the numeric type.
0.15
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.
2.84
Second quartile (Median) of kurtosis among attributes of the numeric type.
0.16
Number of attributes divided by the number of instances.
0.53
Mean skewness among attributes of the numeric type.
3.62
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.
9.07
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.
0.18
Second quartile (Median) of skewness among attributes of the numeric type.
Number of instances belonging to the most frequent class.
-0.75
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
0.71
Second quartile (Median) of standard deviation of attributes of the numeric type.
Maximum entropy among attributes.
152.34
Maximum kurtosis among attributes of the numeric type.
-0.22
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
887.4
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.
6.33
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.
99.72
Percentage of numeric attributes.
8.46
Third quartile of means among attributes of the numeric type.
The maximum number of distinct values among attributes of the nominal type.
-7.55
Minimum skewness among attributes of the numeric type.
0.28
Percentage of nominal attributes.
Third quartile of mutual information between the nominal attributes and the target attribute.
7
Maximum skewness among attributes of the numeric type.
0.03
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
1.65
Third quartile of skewness among attributes of the numeric type.
539.36
Maximum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
1.14
First quartile of kurtosis among attributes of the numeric type.
3.32
Third 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
Define a new task