Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1800

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1800

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: CHEMBL1800 (TID: 124), and it has 1745 rows and 137 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.

139 features

pXC50 (target)numeric728 unique values
0 missing
molecule_id (row identifier)nominal1745 unique values
0 missing
GGI5numeric568 unique values
0 missing
SM15_EA.ed.numeric860 unique values
0 missing
SM14_EA.ed.numeric843 unique values
0 missing
SM12_EA.ed.numeric850 unique values
0 missing
SM13_EA.ed.numeric829 unique values
0 missing
SM10_EA.ed.numeric859 unique values
0 missing
SM11_EA.ed.numeric832 unique values
0 missing
SM07_EA.ed.numeric820 unique values
0 missing
SM08_EA.ed.numeric840 unique values
0 missing
SM09_EA.ed.numeric846 unique values
0 missing
SpMAD_AEA.ed.numeric180 unique values
0 missing
SM15_EAnumeric875 unique values
0 missing
SM14_EAnumeric875 unique values
0 missing
SM15_AEA.ed.numeric829 unique values
0 missing
SM14_AEA.ed.numeric797 unique values
0 missing
Eta_C_Anumeric540 unique values
0 missing
SM13_EAnumeric862 unique values
0 missing
SM06_EA.ed.numeric805 unique values
0 missing
SM13_AEA.ed.numeric810 unique values
0 missing
SM05_EA.ed.numeric775 unique values
0 missing
SM12_AEA.ed.numeric803 unique values
0 missing
SM12_EAnumeric856 unique values
0 missing
SM11_AEA.ed.numeric791 unique values
0 missing
SM11_EAnumeric823 unique values
0 missing
Eig05_AEA.ed.numeric616 unique values
0 missing
SM10_AEA.ed.numeric780 unique values
0 missing
ATS6inumeric873 unique values
0 missing
GGI3numeric284 unique values
0 missing
SM09_EAnumeric793 unique values
0 missing
SpMax5_Bh.e.numeric433 unique values
0 missing
Eig01_AEA.ri.numeric443 unique values
0 missing
SpMax_AEA.ri.numeric443 unique values
0 missing
GATS6vnumeric509 unique values
0 missing
SM09_AEA.ed.numeric765 unique values
0 missing
SM08_AEA.ed.numeric750 unique values
0 missing
SpMax5_Bh.i.numeric419 unique values
0 missing
SM10_EAnumeric831 unique values
0 missing
Eig01_EA.ed.numeric653 unique values
0 missing
SM10_AEA.dm.numeric653 unique values
0 missing
SpDiam_EA.ed.numeric749 unique values
0 missing
SpMax_EA.ed.numeric653 unique values
0 missing
ATS5mnumeric831 unique values
0 missing
ATS4pnumeric695 unique values
0 missing
X4vnumeric1315 unique values
0 missing
SM04_EA.ed.numeric760 unique values
0 missing
Eig01_EAnumeric382 unique values
0 missing
SM09_AEA.bo.numeric382 unique values
0 missing
SpDiam_EAnumeric382 unique values
0 missing
SpMax_EAnumeric382 unique values
0 missing
SM03_EA.ed.numeric417 unique values
0 missing
Eta_L_Anumeric145 unique values
0 missing
SM06_AEA.ed.numeric694 unique values
0 missing
SpMin7_Bh.s.numeric460 unique values
0 missing
Eta_betaP_Anumeric269 unique values
0 missing
Eig03_AEA.ed.numeric602 unique values
0 missing
X3vnumeric1338 unique values
0 missing
ON0Vnumeric848 unique values
0 missing
ATS5inumeric752 unique values
0 missing
SRW10numeric638 unique values
0 missing
ATS3pnumeric637 unique values
0 missing
ATS3vnumeric628 unique values
0 missing
X3Anumeric53 unique values
0 missing
SM04_AEA.ed.numeric640 unique values
0 missing
SM05_AEA.ed.numeric654 unique values
0 missing
MATS1inumeric421 unique values
0 missing
ATSC6vnumeric1627 unique values
0 missing
SpMin6_Bh.v.numeric390 unique values
0 missing
X4Anumeric44 unique values
0 missing
Eig06_AEA.ed.numeric641 unique values
0 missing
SpMax8_Bh.e.numeric493 unique values
0 missing
MATS6vnumeric483 unique values
0 missing
Eig03_EA.ed.numeric889 unique values
0 missing
SM12_AEA.dm.numeric889 unique values
0 missing
SpMin6_Bh.i.numeric424 unique values
0 missing
ATSC5vnumeric1627 unique values
0 missing
P_VSA_p_1numeric158 unique values
0 missing
SIC5numeric201 unique values
0 missing
SpMin6_Bh.e.numeric417 unique values
0 missing
GATS3vnumeric408 unique values
0 missing
CIC5numeric667 unique values
0 missing
SM06_EAnumeric680 unique values
0 missing
SpDiam_AEA.ed.numeric609 unique values
0 missing
ATSC6inumeric1143 unique values
0 missing
X0solnumeric518 unique values
0 missing
SpMin5_Bh.p.numeric370 unique values
0 missing
SpMin6_Bh.m.numeric397 unique values
0 missing
C.038numeric3 unique values
0 missing
nRCOnumeric3 unique values
0 missing
SpMin8_Bh.i.numeric445 unique values
0 missing
SsCH3numeric1534 unique values
0 missing
SpMin7_Bh.m.numeric451 unique values
0 missing
SaaaCnumeric710 unique values
0 missing
SpMin8_Bh.s.numeric484 unique values
0 missing
X5Anumeric35 unique values
0 missing
ATS8pnumeric877 unique values
0 missing
SpMin8_Bh.p.numeric486 unique values
0 missing
SpMax8_Bh.m.numeric493 unique values
0 missing
ATSC8mnumeric1654 unique values
0 missing
Eig06_EA.ed.numeric876 unique values
0 missing
SM15_AEA.dm.numeric876 unique values
0 missing
SpMax5_Bh.p.numeric480 unique values
0 missing
SpMin5_Bh.s.numeric451 unique values
0 missing
CIC4numeric655 unique values
0 missing
P_VSA_s_2numeric146 unique values
0 missing
MATS6pnumeric480 unique values
0 missing
X2vnumeric1397 unique values
0 missing
SpMax5_Bh.v.numeric489 unique values
0 missing
P_VSA_e_1numeric76 unique values
0 missing
P_VSA_m_1numeric76 unique values
0 missing
P_VSA_v_1numeric76 unique values
0 missing
NaaaCnumeric6 unique values
0 missing
nCconjnumeric4 unique values
0 missing
GATS6pnumeric626 unique values
0 missing
MATS3vnumeric390 unique values
0 missing
ATS3inumeric649 unique values
0 missing
SpMax6_Bh.p.numeric455 unique values
0 missing
SIC4numeric220 unique values
0 missing
BACnumeric159 unique values
0 missing
MATS4mnumeric453 unique values
0 missing
SpMin4_Bh.v.numeric339 unique values
0 missing
ATS4inumeric739 unique values
0 missing
SM09_EA.ri.numeric965 unique values
0 missing
SM13_EA.ri.numeric1055 unique values
0 missing
CATS2D_01_DAnumeric3 unique values
0 missing
JGI7numeric17 unique values
0 missing
ATSC4mnumeric1652 unique values
0 missing
SM10_EA.ri.numeric969 unique values
0 missing
SM05_EA.ri.numeric782 unique values
0 missing
SM11_EA.ri.numeric997 unique values
0 missing
AMRnumeric1558 unique values
0 missing
ATS2pnumeric564 unique values
0 missing
nHnumeric76 unique values
0 missing
Eta_sh_ynumeric204 unique values
0 missing
ATSC4vnumeric1582 unique values
0 missing
Eig01_AEA.ed.numeric425 unique values
0 missing
SpMax_AEA.ed.numeric425 unique values
0 missing
SpMax8_Bh.i.numeric468 unique values
0 missing

62 properties

1745
Number of instances (rows) of the dataset.
139
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.
138
Number of numeric attributes.
1
Number of nominal attributes.
Maximum entropy among attributes.
-0.74
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
0.44
Second quartile (Median) of standard deviation of attributes of the numeric type.
53.15
Maximum kurtosis among attributes of the numeric type.
-0.19
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
378.85
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.
13.29
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.
99.28
Percentage of numeric attributes.
16.06
Third quartile of means among attributes of the numeric type.
The maximum number of distinct values among attributes of the nominal type.
-1.02
Minimum skewness among attributes of the numeric type.
0.72
Percentage of nominal attributes.
Third quartile of mutual information between the nominal attributes and the target attribute.
7.2
Maximum skewness among attributes of the numeric type.
0
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
3.15
Third quartile of skewness among attributes of the numeric type.
1472.89
Maximum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
1.64
First quartile of kurtosis among attributes of the numeric type.
0.93
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.
1.52
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
9.75
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.
25.23
Mean of means among attributes of the numeric type.
-0.19
First quartile of skewness among attributes of the numeric type.
Average mutual information between the nominal attributes and the target attribute.
0.17
First quartile of standard deviation of attributes of the numeric type.
0.05
Average class difference between consecutive instances.
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.
0.08
Number of attributes divided by the number of instances.
Average number of distinct values among the attributes of the nominal type.
2.83
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.
1.52
Mean skewness among attributes of the numeric type.
5.57
Second quartile (Median) of means among attributes of the numeric type.
Percentage of instances belonging to the most frequent class.
27.94
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.
0.55
Second quartile (Median) of skewness among 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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