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-CHEMBL2971

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 by unknown
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: CHEMBL2971 (TID: 10938), and it has 1862 rows and 70 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.

72 features

pXC50 (target)	numeric	572 unique values 0 missing
nBM	numeric	32 unique values 0 missing
piPC10	numeric	1138 unique values 0 missing
SpMax3_Bh.v.	numeric	597 unique values 0 missing
IC5	numeric	790 unique values 0 missing
ATSC6v	numeric	1739 unique values 0 missing
SpMin3_Bh.s.	numeric	591 unique values 0 missing
H.047	numeric	34 unique values 0 missing
Mp	numeric	180 unique values 0 missing
SpMin7_Bh.m.	numeric	684 unique values 0 missing
DLS_04	numeric	9 unique values 0 missing
MATS1m	numeric	221 unique values 0 missing
nCsp3	numeric	18 unique values 0 missing
nN	numeric	13 unique values 0 missing
SpMin3_Bh.m.	numeric	510 unique values 0 missing
nAT	numeric	72 unique values 0 missing
ISIZ	numeric	72 unique values 0 missing
piPC03	numeric	706 unique values 0 missing
nHet	numeric	16 unique values 0 missing
ATS4i	numeric	1019 unique values 0 missing
NaaN	numeric	7 unique values 0 missing
N.075	numeric	7 unique values 0 missing
SpMin7_Bh.p.	numeric	700 unique values 0 missing
Eig08_AEA.dm.	numeric	959 unique values 0 missing
ATSC2m	numeric	1641 unique values 0 missing
piPC07	numeric	1037 unique values 0 missing
Mv	numeric	184 unique values 0 missing
P_VSA_e_3	numeric	460 unique values 0 missing
Uc	numeric	32 unique values 0 missing
Eig03_EA.ri.	numeric	723 unique values 0 missing
P_VSA_i_4	numeric	621 unique values 0 missing
D.Dtr09	numeric	895 unique values 0 missing
SpMin8_Bh.m.	numeric	691 unique values 0 missing
Eig03_AEA.ri.	numeric	733 unique values 0 missing
NRS	numeric	7 unique values 0 missing
SpMax3_Bh.p.	numeric	611 unique values 0 missing
MATS1v	numeric	210 unique values 0 missing
SpMin4_Bh.v.	numeric	605 unique values 0 missing
P_VSA_m_2	numeric	1644 unique values 0 missing
SpMin3_Bh.e.	numeric	546 unique values 0 missing
TIC2	numeric	1567 unique values 0 missing
ATSC1i	numeric	720 unique values 0 missing
Eta_betaS_A	numeric	147 unique values 0 missing
GATS1p	numeric	619 unique values 0 missing
IC2	numeric	911 unique values 0 missing
Chi0_EA.dm.	numeric	1419 unique values 0 missing
MATS1i	numeric	572 unique values 0 missing
Chi1_EA.dm.	numeric	1488 unique values 0 missing
n124.Triazines	numeric	2 unique values 0 missing
CATS2D_07_AA	numeric	10 unique values 0 missing
C.032	numeric	3 unique values 0 missing
MATS1p	numeric	364 unique values 0 missing
SaaN	numeric	1397 unique values 0 missing
nArNHR	numeric	3 unique values 0 missing
Mi	numeric	85 unique values 0 missing
IC3	numeric	848 unique values 0 missing
SssCH2	numeric	1094 unique values 0 missing
C.006	numeric	11 unique values 0 missing
GATS1v	numeric	459 unique values 0 missing
MPC08	numeric	283 unique values 0 missing
NssCH2	numeric	14 unique values 0 missing
SpMin3_Bh.v.	numeric	475 unique values 0 missing
C.	numeric	165 unique values 0 missing
molecule_id (row identifier)	nominal	1862 unique values 0 missing
SsssN	numeric	585 unique values 0 missing
SpMaxA_AEA.dm.	numeric	179 unique values 0 missing
SpMin4_Bh.e.	numeric	676 unique values 0 missing
SpMin3_Bh.i.	numeric	572 unique values 0 missing
nCIC	numeric	10 unique values 0 missing
SpMin4_Bh.p.	numeric	595 unique values 0 missing
TIC3	numeric	1262 unique values 0 missing
N.073	numeric	4 unique values 0 missing

Show all 72 features

62 properties

NumberOfInstances

1862

Number of instances (rows) of the dataset.

NumberOfFeatures

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

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

Quartile1MutualInformation

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

PercentageOfBinaryFeatures

Percentage of binary attributes.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

PercentageOfMissingValues

Percentage of missing values.

PercentageOfNumericFeatures

98.61

Percentage of numeric attributes.

PercentageOfSymbolicFeatures

1.39

Percentage of nominal attributes.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile1KurtosisOfNumericAtts

0.01

First quartile of kurtosis among attributes of the numeric type.

Quartile1MeansOfNumericAtts

1.08

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.

Quartile1SkewnessOfNumericAtts

-1

First quartile of skewness among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.18

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

Quartile2AttributeEntropy

Second quartile (Median) of entropy among attributes.

Quartile2KurtosisOfNumericAtts

1.19

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

Quartile2MeansOfNumericAtts

2.53

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

Quartile2MutualInformation

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

Quartile2SkewnessOfNumericAtts

0.25

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

Quartile2StdDevOfNumericAtts

0.47

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

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

Quartile3KurtosisOfNumericAtts

2.97

Third quartile of kurtosis among attributes of the numeric type.

Quartile3MeansOfNumericAtts

7.43

Third quartile of means among attributes of the numeric type.

Quartile3MutualInformation

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

Quartile3SkewnessOfNumericAtts

0.67

Third quartile of skewness among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

2.64

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

AutoCorrelation

0.24

Average class difference between consecutive instances.

MeanMeansOfNumericAtts

20.72

Mean of means among attributes of the numeric type.

ClassEntropy

Entropy of the target attribute values.

Dimensionality

0.04

Number of attributes divided by the number of instances.

EquivalentNumberOfAtts

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MajorityClassSize

Number of instances belonging to the most frequent class.

MaxAttributeEntropy

Maximum entropy among attributes.

MaxKurtosisOfNumericAtts

21.42

Maximum kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

264.11

Maximum of means among attributes of the numeric type.

MaxMutualInformation

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

MaxNominalAttDistinctValues

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

MaxSkewnessOfNumericAtts

4.42

Maximum skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

89.3

Maximum standard deviation of attributes of the numeric type.

MeanAttributeEntropy

Average entropy of the attributes.

MeanKurtosisOfNumericAtts

2.46

Mean kurtosis among attributes of the numeric type.

NumberOfBinaryFeatures

Number of binary attributes.

MeanMutualInformation

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

MeanNoiseToSignalRatio

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

MeanNominalAttDistinctValues

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

MeanSkewnessOfNumericAtts

0.03

Mean skewness among attributes of the numeric type.

MeanStdDevOfNumericAtts

7.38

Mean standard deviation of attributes of the numeric type.

MinAttributeEntropy

Minimal entropy among attributes.

MinKurtosisOfNumericAtts

-0.9