{ "data_id": "24335", "name": "QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1821", "exact_name": "QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1821", "version": 7, "version_label": null, "description": "This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL1821 (TID: 214), and it has 770 rows and 154 features (not including molecule IDs and class feature: molecule_id and pXC50). The features represent FCFP 1024-bit Molecular Fingerprints which were generated from SMILES strings. Feature selection was applied to this dataset. The fingerprints were obtained using the Pipeline Pilot program, Dassault Syst\u00e8mes BIOVIA. Generating Fingerprints do not usually require missing value imputation as all bits are generated.", "format": "ARFF", "uploader": "Noureddin Sadawi", "uploader_id": 62, "visibility": "public", "creator": "\"Dr Jeremy Besnard, Dr Ivan Olier, Dr Noureddin Sadawi, Dr Larisa Soldatova, Dr Crina Grosan, Prof Ross King, Dr Richard Bickerton, Prof Andrew Hopkins and Dr Willem van Hoorn\"", "contributor": null, "date": "2016-07-14 14:25:36", "update_comment": null, "last_update": "2016-07-14 14:25:36", "licence": "Public", "status": "deactivated", "error_message": null, "url": "https:\/\/www.openml.org\/data\/download\/3244026\/data_47418.arff", "default_target_attribute": "pXC50", "row_id_attribute": "molecule_id", "ignore_attribute": null, "runs": 1, "suggest": { "input": [ "QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1821", "This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL1821 (TID: 214), and it has 770 rows and 154 features (not including molecule IDs and class feature: molecule_id and pXC50). The features represent FCFP 1024-bit Molecular Fingerprints which were generated from SMILES strings. Feature selection was applied to this dataset. The fingerprints were obtained using the Pipeline Pilot program, Dass " ], "weight": 5 }, "qualities": { "NumberOfInstances": 770, "NumberOfFeatures": 156, "NumberOfClasses": 0, "NumberOfMissingValues": 0, "NumberOfInstancesWithMissingValues": 0, "NumberOfNumericFeatures": 155, "NumberOfSymbolicFeatures": 1, "MeanMeansOfNumericAtts": 0.09540211981566821, "Quartile1SkewnessOfNumericAtts": 4.355242609328144, "AutoCorrelation": -0.10877763328998652, "MeanMutualInformation": null, "Quartile1StdDevOfNumericAtts": 0.05093157135544653, "ClassEntropy": null, "MeanNoiseToSignalRatio": null, "Quartile2AttributeEntropy": null, "Dimensionality": 0.2025974025974026, "MeanNominalAttDistinctValues": null, "Quartile2KurtosisOfNumericAtts": 45.049490401991335, "EquivalentNumberOfAtts": null, "MeanSkewnessOfNumericAtts": 9.471158524474001, "Quartile2MeansOfNumericAtts": 0.016883116883116927, "MajorityClassPercentage": null, "MeanStdDevOfNumericAtts": 0.14377206226263686, "Quartile2MutualInformation": null, "MajorityClassSize": null, "MinAttributeEntropy": null, "Quartile2SkewnessOfNumericAtts": 6.849720984249305, "MaxAttributeEntropy": null, "MinKurtosisOfNumericAtts": -1.9963953383199278, "PercentageOfBinaryFeatures": 0, "Quartile2StdDevOfNumericAtts": 0.12891726503087939, "MaxKurtosisOfNumericAtts": 770.0000000000107, "MinMeansOfNumericAtts": 0, "PercentageOfInstancesWithMissingValues": 0, "Quartile3AttributeEntropy": null, "MaxMeansOfNumericAtts": 6.022393506493507, "MinMutualInformation": null, "PercentageOfMissingValues": 0, "Quartile3KurtosisOfNumericAtts": 105.70208679712559, "MaxMutualInformation": null, "MinNominalAttDistinctValues": null, "PercentageOfNumericFeatures": 99.35897435897436, "Quartile3MeansOfNumericAtts": 0.04025974025974015, "MaxNominalAttDistinctValues": null, "MinSkewnessOfNumericAtts": -2.671874435961235, "PercentageOfSymbolicFeatures": 0.641025641025641, "Quartile3MutualInformation": null, "MaxSkewnessOfNumericAtts": 27.74887385102318, "MinStdDevOfNumericAtts": 0, "Quartile1AttributeEntropy": null, "Quartile3SkewnessOfNumericAtts": 10.36472584057522, "MaxStdDevOfNumericAtts": 1.3032713664368476, "MinorityClassPercentage": null, "Quartile1KurtosisOfNumericAtts": 17.013255193675555, "Quartile3StdDevOfNumericAtts": 0.1936279086563264, "MeanAttributeEntropy": null, "MinorityClassSize": null, "Quartile1MeansOfNumericAtts": 0.002597402597402602, "StdvNominalAttDistinctValues": null, "MeanKurtosisOfNumericAtts": 150.14001648259202, "NumberOfBinaryFeatures": 0, "Quartile1MutualInformation": null }, "tags": [ { "tag": "MetaQSAR", "uploader": "62" }, { "tag": "study_13", "uploader": "62" } ], "features": [ { "name": "pXC50", "index": "155", "type": "numeric", "distinct": "512", "missing": "0", "target": "1", "min": "4", "max": "10", "mean": "6", "stdev": "1" }, { "name": "molecule_id", "index": "0", "type": "nominal", "distinct": "770", "missing": "0", "identifier": "1", "distr": [] }, { "name": "FCFP4_1024b913", "index": "1", 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