OpenML

JavaScript is required to properly view the contents of this page!

Explore
- Data
- Task
- Flow
- Run
- Study
- Task type
- Measure
- People
Help
Blog
Contact
Please cite us

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1795162

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 by Noureddin Sadawi
0 likes downloaded by 0 people , 0 total downloads 0 issues 0 downvotes

Issue	#Downvotes for this reason	By

Loading wiki

Help us complete this description Edit

This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL1795162 (TID: 104242), and it has 14 rows and 164 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.

166 features

pXC50 (target)	numeric	2 unique values 0 missing
molecule_id (row identifier)	nominal	14 unique values 0 missing
AAC	numeric	13 unique values 0 missing
AMW	numeric	13 unique values 0 missing
BIC0	numeric	13 unique values 0 missing
C.	numeric	12 unique values 0 missing
CATS2D_04_LL	numeric	8 unique values 0 missing
CATS2D_05_LL	numeric	7 unique values 0 missing
CATS2D_06_LL	numeric	8 unique values 0 missing
CATS2D_08_DL	numeric	5 unique values 0 missing
CATS2D_09_LL	numeric	5 unique values 0 missing
CIC0	numeric	13 unique values 0 missing
Eta_beta_A	numeric	12 unique values 0 missing
GATS3e	numeric	14 unique values 0 missing
IC0	numeric	13 unique values 0 missing
MATS3p	numeric	13 unique values 0 missing
MATS3s	numeric	13 unique values 0 missing
MATS4m	numeric	13 unique values 0 missing
nCs	numeric	7 unique values 0 missing
ON1V	numeric	13 unique values 0 missing
PHI	numeric	13 unique values 0 missing
P_VSA_LogP_5	numeric	6 unique values 0 missing
P_VSA_s_3	numeric	13 unique values 0 missing
PW5	numeric	10 unique values 0 missing
S2K	numeric	13 unique values 0 missing
SdssC	numeric	14 unique values 0 missing
SIC0	numeric	13 unique values 0 missing
SpMin2_Bh.m.	numeric	9 unique values 0 missing
SpMin6_Bh.m.	numeric	14 unique values 0 missing
StsC	numeric	12 unique values 0 missing
X1Per	numeric	14 unique values 0 missing
X3A	numeric	7 unique values 0 missing
SpMin7_Bh.s.	numeric	12 unique values 0 missing
Eta_F_A	numeric	14 unique values 0 missing
GATS2i	numeric	13 unique values 0 missing
MATS3e	numeric	14 unique values 0 missing
MATS3m	numeric	13 unique values 0 missing
GATS8s	numeric	14 unique values 0 missing
Eta_C_A	numeric	14 unique values 0 missing
GATS1m	numeric	13 unique values 0 missing
GATS2p	numeric	13 unique values 0 missing
GATS2v	numeric	11 unique values 0 missing
MATS3v	numeric	14 unique values 0 missing
nCsp3	numeric	8 unique values 0 missing
NssCH2	numeric	8 unique values 0 missing
SIC1	numeric	14 unique values 0 missing
SpMAD_AEA.bo.	numeric	13 unique values 0 missing
X2Av	numeric	14 unique values 0 missing
ATSC1e	numeric	12 unique values 0 missing
ATSC1s	numeric	13 unique values 0 missing
Eig05_EA.dm.	numeric	5 unique values 0 missing
GATS4m	numeric	13 unique values 0 missing
GATS7s	numeric	14 unique values 0 missing
Hypertens.80	numeric	2 unique values 0 missing
MATS4e	numeric	14 unique values 0 missing
Psi_e_A	numeric	12 unique values 0 missing
Psi_i_A	numeric	12 unique values 0 missing
SpAD_EA.dm.	numeric	8 unique values 0 missing
SpMin2_Bh.s.	numeric	9 unique values 0 missing
ALOGP	numeric	14 unique values 0 missing
ATS3p	numeric	14 unique values 0 missing
ATS4p	numeric	14 unique values 0 missing
ATS4v	numeric	14 unique values 0 missing
ATS5e	numeric	14 unique values 0 missing
ATS5i	numeric	14 unique values 0 missing
ATS5p	numeric	14 unique values 0 missing
ATS5v	numeric	14 unique values 0 missing
ATS6e	numeric	13 unique values 0 missing
ATS6i	numeric	14 unique values 0 missing
ATS6p	numeric	14 unique values 0 missing
ATS6v	numeric	14 unique values 0 missing
ATS7e	numeric	14 unique values 0 missing
ATS7i	numeric	14 unique values 0 missing
ATS7p	numeric	14 unique values 0 missing
ATS7v	numeric	14 unique values 0 missing
ATS8e	numeric	14 unique values 0 missing
ATS8i	numeric	14 unique values 0 missing
ATS8p	numeric	14 unique values 0 missing
ATS8v	numeric	14 unique values 0 missing
ATSC1p	numeric	13 unique values 0 missing
ATSC2i	numeric	13 unique values 0 missing
ATSC3i	numeric	14 unique values 0 missing
ATSC3p	numeric	14 unique values 0 missing
ATSC4i	numeric	14 unique values 0 missing
ATSC4v	numeric	14 unique values 0 missing
ATSC5i	numeric	14 unique values 0 missing
ATSC5m	numeric	14 unique values 0 missing
ATSC5p	numeric	14 unique values 0 missing
ATSC5v	numeric	14 unique values 0 missing
ATSC6i	numeric	14 unique values 0 missing
ATSC6p	numeric	14 unique values 0 missing
ATSC6v	numeric	14 unique values 0 missing
ATSC7i	numeric	14 unique values 0 missing
ATSC7m	numeric	14 unique values 0 missing
ATSC7v	numeric	14 unique values 0 missing
ATSC8i	numeric	13 unique values 0 missing
ATSC8m	numeric	14 unique values 0 missing
ATSC8v	numeric	14 unique values 0 missing
BIC2	numeric	14 unique values 0 missing
BLI	numeric	12 unique values 0 missing
CATS2D_07_DL	numeric	5 unique values 0 missing
CIC2	numeric	14 unique values 0 missing
CIC3	numeric	14 unique values 0 missing
DLS_02	numeric	4 unique values 0 missing
Eig07_AEA.dm.	numeric	12 unique values 0 missing
Eta_betaP_A	numeric	12 unique values 0 missing
Eta_FL_A	numeric	13 unique values 0 missing
Eta_L_A	numeric	12 unique values 0 missing
GATS1v	numeric	13 unique values 0 missing
GATS3s	numeric	12 unique values 0 missing
GATS4v	numeric	14 unique values 0 missing
H.	numeric	12 unique values 0 missing
IC1	numeric	14 unique values 0 missing
LLS_02	numeric	4 unique values 0 missing
LOC	numeric	10 unique values 0 missing
MATS2i	numeric	13 unique values 0 missing
MATS2p	numeric	12 unique values 0 missing
MATS4v	numeric	14 unique values 0 missing
MATS5s	numeric	14 unique values 0 missing
MCD	numeric	10 unique values 0 missing
Mv	numeric	13 unique values 0 missing
RBF	numeric	13 unique values 0 missing
SIC2	numeric	14 unique values 0 missing
SpDiam_AEA.ed.	numeric	13 unique values 0 missing
SpMAD_EA.ri.	numeric	12 unique values 0 missing
SpMax8_Bh.s.	numeric	11 unique values 0 missing
SpMaxA_EA.dm.	numeric	11 unique values 0 missing
SpMin8_Bh.s.	numeric	13 unique values 0 missing
SsCH3	numeric	11 unique values 0 missing
X0Av	numeric	13 unique values 0 missing
X1Av	numeric	12 unique values 0 missing
X3v	numeric	14 unique values 0 missing
ATS2v	numeric	13 unique values 0 missing
ATS3v	numeric	14 unique values 0 missing
ATSC4p	numeric	14 unique values 0 missing
ATSC7p	numeric	14 unique values 0 missing
ATSC8p	numeric	14 unique values 0 missing
C.002	numeric	8 unique values 0 missing
CATS2D_01_LL	numeric	9 unique values 0 missing
CATS2D_08_AL	numeric	7 unique values 0 missing
DLS_07	numeric	2 unique values 0 missing
Eig09_AEA.ri.	numeric	14 unique values 0 missing
Eig09_EA.ri.	numeric	14 unique values 0 missing
Eig12_AEA.ri.	numeric	14 unique values 0 missing
Eig12_EA.ri.	numeric	14 unique values 0 missing
Eta_B_A	numeric	10 unique values 0 missing
Eta_betaS_A	numeric	11 unique values 0 missing
GATS3m	numeric	13 unique values 0 missing
GATS3v	numeric	12 unique values 0 missing
GATS7e	numeric	14 unique values 0 missing
H.046	numeric	6 unique values 0 missing
H.051	numeric	2 unique values 0 missing
JGI1	numeric	11 unique values 0 missing
MATS1e	numeric	13 unique values 0 missing
MATS1p	numeric	13 unique values 0 missing
MATS7e	numeric	13 unique values 0 missing
MATS7p	numeric	14 unique values 0 missing
MATS7s	numeric	14 unique values 0 missing
Mp	numeric	12 unique values 0 missing
nC	numeric	8 unique values 0 missing
nRCONHR	numeric	2 unique values 0 missing
Psi_i_1	numeric	13 unique values 0 missing
P_VSA_i_2	numeric	13 unique values 0 missing
P_VSA_MR_1	numeric	11 unique values 0 missing
PW2	numeric	12 unique values 0 missing
SM03_EA.dm.	numeric	3 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

Number of instances (rows) of the dataset.

NumberOfFeatures

166

Number of attributes (columns) of the dataset.

NumberOfClasses

Number of distinct values of the target attribute (if it is nominal).

NumberOfMissingValues

Number of missing values in the dataset.

NumberOfInstancesWithMissingValues

Number of instances with at least one value missing.

NumberOfNumericFeatures

165

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

Quartile2KurtosisOfNumericAtts

0.22

Second quartile (Median) of kurtosis among attributes of the numeric type.

Dimensionality

11.86

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

Average number of distinct values among the attributes of the nominal type.

Quartile2MeansOfNumericAtts

1.42

Second quartile (Median) of means among attributes of the numeric type.

EquivalentNumberOfAtts

Number of attributes needed to optimally describe the class (under the assumption of independence among attributes). Equals ClassEntropy divided by MeanMutualInformation.

MeanSkewnessOfNumericAtts

-0.29

Mean skewness among attributes of the numeric type.

Quartile2MutualInformation

Second quartile (Median) of mutual information between the nominal attributes and the target attribute.

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

1.57

Mean standard deviation of attributes of the numeric type.

Quartile2SkewnessOfNumericAtts

-0.43

Second quartile (Median) of skewness among attributes of the numeric type.

MajorityClassSize

Number of instances belonging to the most frequent class.

MinAttributeEntropy

Minimal entropy among attributes.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.24

Second quartile (Median) of standard deviation of attributes of the numeric type.

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-2.27

Minimum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-1.72

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

Maximum kurtosis among attributes of the numeric type.

MinMutualInformation

Minimal mutual information between the nominal attributes and the target attribute.

PercentageOfMissingValues

Percentage of missing values.

Quartile3KurtosisOfNumericAtts

1.4

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

229.99

Maximum of means among attributes of the numeric type.

MinNominalAttDistinctValues

The minimal number of distinct values among attributes of the nominal type.

PercentageOfNumericFeatures

99.4

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

4.91

Third quartile of means among attributes of the numeric type.

MaxMutualInformation

Maximum mutual information between the nominal attributes and the target attribute.

MinSkewnessOfNumericAtts

-2.39

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.6

Percentage of nominal attributes.

Quartile3MutualInformation

Third quartile of mutual information between the nominal attributes and the target attribute.

MaxNominalAttDistinctValues

The maximum number of distinct values among attributes of the nominal type.

MinStdDevOfNumericAtts

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

0.54

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

3.74

Maximum skewness among attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-0.82

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.08

Third quartile of standard deviation of attributes of the numeric type.

MaxStdDevOfNumericAtts

72.59

Maximum standard deviation of attributes of the numeric type.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

0.53

First quartile of means among attributes of the numeric type.

StdvNominalAttDistinctValues

Standard deviation of the number of distinct values among attributes of the nominal type.

MeanAttributeEntropy

Average entropy of the attributes.

NumberOfBinaryFeatures

Number of binary attributes.

Quartile1MutualInformation

First quartile of mutual information between the nominal attributes and the target attribute.

MeanKurtosisOfNumericAtts

0.52

Mean kurtosis among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-1.13

First quartile of skewness among attributes of the numeric type.

MeanMeansOfNumericAtts

6.38

Mean of means among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.07

First quartile of standard deviation of attributes of the numeric type.

AutoCorrelation

0.85

Average class difference between consecutive instances.

MeanMutualInformation

Average mutual information between the nominal attributes and the target attribute.

Quartile2AttributeEntropy

Second quartile (Median) of entropy among attributes.

ClassEntropy

Entropy of the target attribute values.

MeanNoiseToSignalRatio

An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.

Show all 62 properties