Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4462

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4462

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: CHEMBL4462 (TID: 100447), and it has 323 rows and 135 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.

137 features

pXC50 (target)numeric211 unique values
0 missing
molecule_id (row identifier)nominal323 unique values
0 missing
N.071numeric2 unique values
0 missing
CATS2D_06_APnumeric4 unique values
0 missing
SaaSnumeric31 unique values
0 missing
nArNR2numeric2 unique values
0 missing
nThiophenesnumeric3 unique values
0 missing
CATS2D_05_APnumeric2 unique values
0 missing
NaaSnumeric3 unique values
0 missing
SsssNnumeric91 unique values
0 missing
nArCONH2numeric2 unique values
0 missing
CATS2D_07_PLnumeric3 unique values
0 missing
CATS2D_02_APnumeric3 unique values
0 missing
GATS6snumeric274 unique values
0 missing
C.030numeric2 unique values
0 missing
nPyrimidinesnumeric2 unique values
0 missing
CATS2D_06_AAnumeric7 unique values
0 missing
C.029numeric2 unique values
0 missing
P_VSA_s_3numeric231 unique values
0 missing
Eta_Lnumeric279 unique values
0 missing
CATS2D_08_PLnumeric4 unique values
0 missing
SpMin4_Bh.s.numeric215 unique values
0 missing
Eig01_EA.bo.numeric135 unique values
0 missing
SM11_AEA.ri.numeric135 unique values
0 missing
SpDiam_EA.bo.numeric141 unique values
0 missing
SpMax_EA.bo.numeric135 unique values
0 missing
S.107numeric3 unique values
0 missing
Eig04_EA.ed.numeric211 unique values
0 missing
SM13_AEA.dm.numeric211 unique values
0 missing
ATS3mnumeric255 unique values
0 missing
SpMax4_Bh.m.numeric232 unique values
0 missing
CATS2D_03_PLnumeric4 unique values
0 missing
N.075numeric5 unique values
0 missing
NaaNnumeric4 unique values
0 missing
X2vnumeric300 unique values
0 missing
Eig06_AEA.dm.numeric238 unique values
0 missing
CATS2D_06_DLnumeric13 unique values
0 missing
CATS2D_00_DDnumeric3 unique values
0 missing
CATS2D_00_DPnumeric3 unique values
0 missing
CATS2D_00_PPnumeric3 unique values
0 missing
NsNH2numeric3 unique values
0 missing
C.006numeric10 unique values
0 missing
GATS6enumeric278 unique values
0 missing
ZM1Madnumeric263 unique values
0 missing
SpMax4_Bh.v.numeric220 unique values
0 missing
Eta_C_Anumeric251 unique values
0 missing
Eta_Cnumeric314 unique values
0 missing
SpMax7_Bh.m.numeric224 unique values
0 missing
ZM2Madnumeric276 unique values
0 missing
CATS2D_07_DLnumeric13 unique values
0 missing
SpMax4_Bh.p.numeric219 unique values
0 missing
SaaNnumeric67 unique values
0 missing
ATS5mnumeric283 unique values
0 missing
nArNHRnumeric3 unique values
0 missing
piPC10numeric230 unique values
0 missing
TPCnumeric176 unique values
0 missing
X5Anumeric37 unique values
0 missing
SpMax1_Bh.p.numeric167 unique values
0 missing
SpMin4_Bh.m.numeric193 unique values
0 missing
MATS2pnumeric194 unique values
0 missing
ATSC6mnumeric312 unique values
0 missing
ATSC3pnumeric286 unique values
0 missing
Eig07_AEA.dm.numeric227 unique values
0 missing
X4vnumeric302 unique values
0 missing
MATS1snumeric140 unique values
0 missing
IC2numeric254 unique values
0 missing
ATS4mnumeric264 unique values
0 missing
nCrtnumeric2 unique values
0 missing
Wapnumeric209 unique values
0 missing
CATS2D_02_DLnumeric12 unique values
0 missing
SpMin5_Bh.s.numeric195 unique values
0 missing
X4solnumeric254 unique values
0 missing
SpDiam_AEA.bo.numeric192 unique values
0 missing
MWC10numeric205 unique values
0 missing
Eig04_EAnumeric200 unique values
0 missing
SM12_AEA.bo.numeric200 unique values
0 missing
X3vnumeric303 unique values
0 missing
Hypnotic.80numeric2 unique values
0 missing
ATS2mnumeric234 unique values
0 missing
ATSC3mnumeric288 unique values
0 missing
MATS5inumeric211 unique values
0 missing
X4Anumeric50 unique values
0 missing
SpMin4_Bh.e.numeric204 unique values
0 missing
Eig04_AEA.ed.numeric200 unique values
0 missing
X5vnumeric303 unique values
0 missing
SpMax3_Bh.m.numeric208 unique values
0 missing
MATS1mnumeric125 unique values
0 missing
ATS1mnumeric230 unique values
0 missing
MPC07numeric122 unique values
0 missing
SssCH2numeric227 unique values
0 missing
SpDiam_AEA.ri.numeric191 unique values
0 missing
TWCnumeric212 unique values
0 missing
MATS6snumeric206 unique values
0 missing
CATS2D_03_DLnumeric13 unique values
0 missing
SsNH2numeric99 unique values
0 missing
SpMin4_Bh.i.numeric200 unique values
0 missing
SpMin1_Bh.s.numeric162 unique values
0 missing
SpMAD_AEA.dm.numeric146 unique values
0 missing
X3Avnumeric61 unique values
0 missing
nNnumeric10 unique values
0 missing
CATS2D_04_DDnumeric4 unique values
0 missing
nCrsnumeric9 unique values
0 missing
ATS3pnumeric249 unique values
0 missing
ATSC7mnumeric311 unique values
0 missing
MATS6enumeric232 unique values
0 missing
MPC06numeric116 unique values
0 missing
C.034numeric5 unique values
0 missing
ATS8mnumeric284 unique values
0 missing
Eig06_AEA.ed.numeric177 unique values
0 missing
CATS2D_05_DLnumeric12 unique values
0 missing
ATSC5pnumeric309 unique values
0 missing
P_VSA_i_4numeric80 unique values
0 missing
SsssCHnumeric132 unique values
0 missing
nCsp3numeric23 unique values
0 missing
GGI4numeric167 unique values
0 missing
MATS5enumeric223 unique values
0 missing
MATS4inumeric190 unique values
0 missing
SM12_EA.bo.numeric228 unique values
0 missing
X1vnumeric280 unique values
0 missing
nCIRnumeric14 unique values
0 missing
ATS2pnumeric231 unique values
0 missing
MATS2inumeric205 unique values
0 missing
Eig01_AEA.bo.numeric150 unique values
0 missing
SpMax_AEA.bo.numeric150 unique values
0 missing
X3Anumeric63 unique values
0 missing
CATS2D_04_PLnumeric4 unique values
0 missing
ATSC4pnumeric304 unique values
0 missing
SpMax1_Bh.m.numeric170 unique values
0 missing
SpMax6_Bh.m.numeric237 unique values
0 missing
SM15_EA.bo.numeric225 unique values
0 missing
D.Dtr09numeric70 unique values
0 missing
ATS2inumeric249 unique values
0 missing
GATS2snumeric185 unique values
0 missing
MPC10numeric138 unique values
0 missing
MWnumeric253 unique values
0 missing
SpMax6_Bh.v.numeric206 unique values
0 missing
ON1Vnumeric253 unique values
0 missing

62 properties

323
Number of instances (rows) of the dataset.
137
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.
136
Number of numeric attributes.
1
Number of nominal attributes.
2.27
Second quartile (Median) of kurtosis among attributes of the numeric type.
0.42
Number of attributes divided by the number of instances.
Average number of distinct values among the attributes of the nominal type.
2.64
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.
1.03
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.
2859.26
Mean standard deviation of attributes of the numeric type.
0.77
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.
0.54
Second quartile (Median) of standard deviation of attributes of the numeric type.
Maximum entropy among attributes.
-1.47
Minimum kurtosis among attributes of the numeric type.
-0.74
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
154.64
Maximum kurtosis among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
0
Percentage of missing values.
4.84
Third quartile of kurtosis among attributes of the numeric type.
52524.93
Maximum of means among attributes of the numeric type.
The minimal number of distinct values among attributes of the nominal type.
99.27
Percentage of numeric attributes.
4.57
Third quartile of means among attributes of the numeric type.
Maximum mutual information between the nominal attributes and the target attribute.
-3.37
Minimum skewness among attributes of the numeric type.
0.73
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.
1.95
Third quartile of skewness among attributes of the numeric type.
12.4
Maximum skewness among attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
0.2
First quartile of kurtosis among attributes of the numeric type.
1.41
Third quartile of standard deviation of attributes of the numeric type.
388278.78
Maximum standard deviation of attributes of the numeric type.
Number of instances belonging to the least frequent class.
0.45
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.
5.54
Mean kurtosis among attributes of the numeric type.
-0.02
First quartile of skewness among attributes of the numeric type.
396.25
Mean of means among attributes of the numeric type.
0.3
First quartile of standard deviation of attributes of the numeric type.
0.52
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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