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-CHEMBL1867

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 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: CHEMBL1867 (TID: 52), and it has 877 rows and 138 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.

140 features

pXC50 (target)	numeric	573 unique values 0 missing
molecule_id (row identifier)	nominal	877 unique values 0 missing
SdsCH	numeric	132 unique values 0 missing
nCIR	numeric	23 unique values 0 missing
NdsCH	numeric	6 unique values 0 missing
C.016	numeric	6 unique values 0 missing
D.Dtr09	numeric	223 unique values 0 missing
nArCNO	numeric	2 unique values 0 missing
SpMAD_EA.bo.	numeric	318 unique values 0 missing
RCI	numeric	62 unique values 0 missing
nR09	numeric	5 unique values 0 missing
CATS2D_05_AA	numeric	7 unique values 0 missing
nRNR2	numeric	4 unique values 0 missing
N.068	numeric	4 unique values 0 missing
Rbrid	numeric	11 unique values 0 missing
RFD	numeric	57 unique values 0 missing
nR10	numeric	6 unique values 0 missing
NdsN	numeric	3 unique values 0 missing
X1A	numeric	75 unique values 0 missing
O.060	numeric	6 unique values 0 missing
nS..O.2	numeric	2 unique values 0 missing
P_VSA_s_1	numeric	3 unique values 0 missing
P_VSA_e_3	numeric	154 unique values 0 missing
Eta_L_A	numeric	154 unique values 0 missing
NNRS	numeric	18 unique values 0 missing
C.039	numeric	3 unique values 0 missing
N.074	numeric	3 unique values 0 missing
Eta_betaP_A	numeric	242 unique values 0 missing
Eta_betaS_A	numeric	124 unique values 0 missing
nR.Cs	numeric	6 unique values 0 missing
ARR	numeric	152 unique values 0 missing
SpDiam_AEA.dm.	numeric	438 unique values 0 missing
Eig01_AEA.dm.	numeric	436 unique values 0 missing
SpMax_AEA.dm.	numeric	436 unique values 0 missing
nR05	numeric	6 unique values 0 missing
SpMin3_Bh.i.	numeric	389 unique values 0 missing
SRW05	numeric	12 unique values 0 missing
SRW07	numeric	37 unique values 0 missing
SRW09	numeric	95 unique values 0 missing
Eta_C_A	numeric	462 unique values 0 missing
SdssC	numeric	445 unique values 0 missing
SdsN	numeric	238 unique values 0 missing
Yindex	numeric	431 unique values 0 missing
CATS2D_06_LL	numeric	32 unique values 0 missing
Eig01_AEA.ri.	numeric	403 unique values 0 missing
SpMax_AEA.ri.	numeric	403 unique values 0 missing
Wap	numeric	597 unique values 0 missing
nCconj	numeric	9 unique values 0 missing
SpMin3_Bh.e.	numeric	377 unique values 0 missing
ATSC4v	numeric	790 unique values 0 missing
MATS2i	numeric	353 unique values 0 missing
CATS2D_05_LL	numeric	34 unique values 0 missing
Eig06_EA.dm.	numeric	33 unique values 0 missing
NssCH2	numeric	24 unique values 0 missing
HNar	numeric	233 unique values 0 missing
C.006	numeric	11 unique values 0 missing
NsssCH	numeric	12 unique values 0 missing
GATS1e	numeric	409 unique values 0 missing
P_VSA_MR_1	numeric	85 unique values 0 missing
DECC	numeric	469 unique values 0 missing
SRW10	numeric	501 unique values 0 missing
SpMin3_Bh.v.	numeric	342 unique values 0 missing
Chi1_EA.dm.	numeric	671 unique values 0 missing
MWC10	numeric	529 unique values 0 missing
SpDiam_AEA.bo.	numeric	391 unique values 0 missing
MWC09	numeric	524 unique values 0 missing
TWC	numeric	537 unique values 0 missing
CATS2D_04_AA	numeric	7 unique values 0 missing
X0A	numeric	90 unique values 0 missing
GATS3i	numeric	361 unique values 0 missing
IC5	numeric	479 unique values 0 missing
SpMin1_Bh.p.	numeric	197 unique values 0 missing
ATSC7v	numeric	800 unique values 0 missing
ATS8i	numeric	656 unique values 0 missing
Eig12_AEA.dm.	numeric	527 unique values 0 missing
ATS7v	numeric	675 unique values 0 missing
Eta_beta_A	numeric	296 unique values 0 missing
P_VSA_LogP_7	numeric	106 unique values 0 missing
SssO	numeric	361 unique values 0 missing
Eig14_EA.ed.	numeric	472 unique values 0 missing
SM09_AEA.ri.	numeric	472 unique values 0 missing
Eig14_AEA.dm.	numeric	513 unique values 0 missing
C.017	numeric	4 unique values 0 missing
nR.Ct	numeric	4 unique values 0 missing
SpMax2_Bh.p.	numeric	351 unique values 0 missing
IC4	numeric	475 unique values 0 missing
SssCH2	numeric	722 unique values 0 missing
Eig08_AEA.bo.	numeric	463 unique values 0 missing
SpMin7_Bh.s.	numeric	384 unique values 0 missing
JGI2	numeric	78 unique values 0 missing
ATSC7m	numeric	801 unique values 0 missing
SpMin4_Bh.s.	numeric	419 unique values 0 missing
piPC10	numeric	578 unique values 0 missing
SM04_AEA.ed.	numeric	483 unique values 0 missing
SpMax4_Bh.v.	numeric	475 unique values 0 missing
ATS3i	numeric	596 unique values 0 missing
SsssN	numeric	406 unique values 0 missing
Eig15_AEA.dm.	numeric	508 unique values 0 missing
P_VSA_p_1	numeric	108 unique values 0 missing
MPC09	numeric	259 unique values 0 missing
Eig08_EA.bo.	numeric	458 unique values 0 missing
MWC08	numeric	529 unique values 0 missing
TPC	numeric	489 unique values 0 missing
ATSC3v	numeric	770 unique values 0 missing
Chi0_EA.dm.	numeric	652 unique values 0 missing
P_VSA_LogP_2	numeric	221 unique values 0 missing
GNar	numeric	242 unique values 0 missing
SpDiam_EA.dm.	numeric	129 unique values 0 missing
ATSC2v	numeric	713 unique values 0 missing
P_VSA_s_2	numeric	91 unique values 0 missing
SM06_EA.ri.	numeric	648 unique values 0 missing
ATSC2m	numeric	735 unique values 0 missing
P_VSA_e_1	numeric	54 unique values 0 missing
P_VSA_m_1	numeric	54 unique values 0 missing
P_VSA_v_1	numeric	54 unique values 0 missing
ATS3e	numeric	584 unique values 0 missing
P_VSA_i_4	numeric	192 unique values 0 missing
nH	numeric	59 unique values 0 missing
H.053	numeric	7 unique values 0 missing
SpMin2_Bh.p.	numeric	321 unique values 0 missing
ATS4i	numeric	628 unique values 0 missing
ATS6p	numeric	651 unique values 0 missing
ATS5i	numeric	644 unique values 0 missing
Eig08_AEA.ed.	numeric	462 unique values 0 missing
ATSC1m	numeric	676 unique values 0 missing
SpMax1_Bh.v.	numeric	272 unique values 0 missing
nCIC	numeric	10 unique values 0 missing
ATS7i	numeric	664 unique values 0 missing
piPC09	numeric	584 unique values 0 missing
ATSC5p	numeric	795 unique values 0 missing
ATSC5v	numeric	798 unique values 0 missing
H.047	numeric	35 unique values 0 missing
Eig14_AEA.bo.	numeric	465 unique values 0 missing
ATS4e	numeric	630 unique values 0 missing
Eig07_AEA.ed.	numeric	482 unique values 0 missing
SpMin6_Bh.s.	numeric	406 unique values 0 missing
ATSC6v	numeric	799 unique values 0 missing
SpMin1_Bh.s.	numeric	320 unique values 0 missing
PHI	numeric	631 unique values 0 missing
P_VSA_p_3	numeric	697 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

877

Number of instances (rows) of the dataset.

NumberOfFeatures

140

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

139

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

MeanAttributeEntropy

Average entropy of the attributes.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

0.63

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.

MeanKurtosisOfNumericAtts

6.01

Mean kurtosis among attributes of the numeric type.

NumberOfBinaryFeatures

Number of binary attributes.

Quartile1MutualInformation

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

MeanMeansOfNumericAtts

737.33

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.17

First quartile of skewness among attributes of the numeric type.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.29

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

AutoCorrelation

-0.05

Average class difference between consecutive instances.

MeanNoiseToSignalRatio

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

Quartile2AttributeEntropy

Second quartile (Median) of entropy among attributes.

ClassEntropy

Entropy of the target attribute values.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

1.51

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

Dimensionality

0.16

Number of attributes divided by the number of instances.

MeanSkewnessOfNumericAtts

0.9

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

3.43

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.

MeanStdDevOfNumericAtts

4959.81

Mean standard deviation of 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.

MinAttributeEntropy

Minimal entropy among attributes.

Quartile2SkewnessOfNumericAtts

0.63

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

MajorityClassSize

Number of instances belonging to the most frequent class.

MinKurtosisOfNumericAtts

-1.2

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.79

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

MaxAttributeEntropy

Maximum entropy among attributes.

MaxKurtosisOfNumericAtts

294.88

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-0.86

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

99847.49

Maximum of means among attributes of the numeric type.

MinMutualInformation

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

PercentageOfMissingValues

Percentage of missing values.

Quartile3KurtosisOfNumericAtts

4.59

Third quartile of kurtosis among attributes of the numeric type.

MaxMutualInformation

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

MinNominalAttDistinctValues

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

PercentageOfNumericFeatures

99.29

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

7.38

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-1.91

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.71

Percentage of nominal attributes.

Quartile3MutualInformation

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

MaxSkewnessOfNumericAtts

15.18

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

0.01

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

1.59

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

688191.03

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-0.09

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

2.68

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

Show all 62 properties