{ "data_id": "27269", "name": "QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5462", "exact_name": "QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5462", "version": 8, "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: CHEMBL5462 (TID: 100988), and it has 155 rows and 51 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 21:10:48", "update_comment": null, "last_update": "2016-07-14 21:10:48", "licence": "Public", "status": "deactivated", "error_message": null, "url": "https:\/\/www.openml.org\/data\/download\/3325402\/data_46780.arff", "default_target_attribute": "pXC50", "row_id_attribute": "molecule_id", "ignore_attribute": null, "runs": 1, "suggest": { "input": [ "QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5462", "This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL5462 (TID: 100988), and it has 155 rows and 51 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, Da " ], "weight": 5 }, "qualities": { "NumberOfInstances": 155, "NumberOfFeatures": 53, "NumberOfClasses": 0, "NumberOfMissingValues": 0, "NumberOfInstancesWithMissingValues": 0, "NumberOfNumericFeatures": 52, "NumberOfSymbolicFeatures": 1, "MeanAttributeEntropy": null, "MinorityClassSize": null, "Quartile1MeansOfNumericAtts": 0.12580645161290316, "StdvNominalAttDistinctValues": null, "MeanKurtosisOfNumericAtts": 2.3574777831767113, "NumberOfBinaryFeatures": 0, "Quartile1MutualInformation": null, "MeanMeansOfNumericAtts": 0.5222187344913152, "Quartile1SkewnessOfNumericAtts": -0.6426508256176674, "MeanMutualInformation": null, "Quartile1StdDevOfNumericAtts": 0.30523981520150356, "AutoCorrelation": 0.34479870129870144, "MeanNoiseToSignalRatio": null, "Quartile2AttributeEntropy": null, "ClassEntropy": null, "MeanNominalAttDistinctValues": null, "Quartile2KurtosisOfNumericAtts": 0.4658469054086549, "Dimensionality": 0.3419354838709677, "MeanSkewnessOfNumericAtts": 0.7320787168996258, "Quartile2MeansOfNumericAtts": 0.23548387096774195, "EquivalentNumberOfAtts": null, "MeanStdDevOfNumericAtts": 0.39789279929859217, "Quartile2MutualInformation": null, "MajorityClassPercentage": null, "MinAttributeEntropy": null, "Quartile2SkewnessOfNumericAtts": 1.2628528533891936, "MajorityClassSize": null, "MinKurtosisOfNumericAtts": -1.9872518666909493, "PercentageOfBinaryFeatures": 0, "Quartile2StdDevOfNumericAtts": 0.39627497172215376, "MaxAttributeEntropy": null, "MaxKurtosisOfNumericAtts": 14.945666863236509, "MinMeansOfNumericAtts": 0.05161290322580638, "PercentageOfInstancesWithMissingValues": 0, "Quartile3AttributeEntropy": null, "MaxMeansOfNumericAtts": 7.568277419354839, "MinMutualInformation": null, "PercentageOfMissingValues": 0, "Quartile3KurtosisOfNumericAtts": 5.000939650756161, "MaxMutualInformation": null, "MinNominalAttDistinctValues": null, "PercentageOfNumericFeatures": 98.11320754716981, "Quartile3MeansOfNumericAtts": 0.6516129032258065, "MaxNominalAttDistinctValues": null, "MinSkewnessOfNumericAtts": -3.374495326682633, "PercentageOfSymbolicFeatures": 1.8867924528301887, "Quartile3MutualInformation": null, "MaxSkewnessOfNumericAtts": 4.093039332548418, "MinStdDevOfNumericAtts": 0.2219613979278558, "Quartile1AttributeEntropy": null, "Quartile3SkewnessOfNumericAtts": 2.2809168977460894, "MaxStdDevOfNumericAtts": 1.2343328369645206, "MinorityClassPercentage": null, "Quartile1KurtosisOfNumericAtts": -1.4885235664536065, "Quartile3StdDevOfNumericAtts": 0.4769253180541127 }, "tags": [ { "tag": "MetaQSAR", "uploader": "62" }, { "tag": "study_13", "uploader": "62" } ], "features": [ { "name": "pXC50", "index": "52", "type": "numeric", "distinct": "122", "missing": "0", "target": "1", "min": "4", "max": "9", "mean": "8", "stdev": "1" }, { "name": "molecule_id", "index": "0", "type": "nominal", "distinct": "155", "missing": "0", "identifier": "1", "distr": [] }, { "name": "FCFP4_1024b817", "index": "1", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "1", "stdev": "0" }, { "name": "FCFP4_1024b868", "index": "2", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "1", "stdev": "0" }, { "name": "FCFP4_1024b653", "index": "3", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "1", "stdev": "0" }, { "name": "FCFP4_1024b524", "index": "4", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "1", "stdev": "0" }, { "name": "FCFP4_1024b589", "index": "5", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "1", "stdev": "0" }, { "name": "FCFP4_1024b138", "index": "6", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "1", "stdev": "0" }, { "name": "FCFP4_1024b124", "index": "7", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "1", "stdev": "0" }, { "name": "FCFP4_1024b570", "index": "8", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "1", "stdev": "0" }, { "name": "FCFP4_1024b751", "index": "9", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "1", "stdev": "0" }, { "name": "FCFP4_1024b746", "index": "10", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "1", "stdev": "0" }, { "name": "FCFP4_1024b908", "index": "11", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "1", "stdev": "0" }, { "name": "FCFP4_1024b352", "index": "12", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b108", "index": "13", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "1", "stdev": "0" }, { "name": "FCFP4_1024b541", "index": "14", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b859", "index": "15", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b447", "index": "16", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b256", "index": "17", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b325", "index": "18", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b645", "index": "19", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b89", "index": "20", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b875", "index": "21", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b478", "index": "22", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b986", "index": "23", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "1", "stdev": "0" }, { "name": "FCFP4_1024b805", "index": "24", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "1", "stdev": "0" }, { "name": "FCFP4_1024b692", "index": "25", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b630", "index": "26", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b17", "index": "27", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "1", "stdev": "0" }, { "name": "FCFP4_1024b170", "index": "28", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "1", "stdev": "0" }, { "name": "FCFP4_1024b943", "index": "29", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "1", "stdev": "0" }, { "name": "FCFP4_1024b380", "index": "30", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b660", "index": "31", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b10", "index": "32", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b37", "index": "33", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b644", "index": "34", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b429", "index": "35", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "1", "stdev": "0" }, { "name": "FCFP4_1024b316", "index": "36", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b178", "index": "37", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b412", "index": "38", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b571", "index": "39", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b555", "index": "40", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b271", "index": "41", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b728", "index": "42", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b804", "index": "43", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "1", "stdev": "0" }, { "name": "FCFP4_1024b623", "index": "44", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b922", "index": "45", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b942", "index": "46", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b978", "index": "47", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b122", "index": "48", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b8", "index": "49", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b150", "index": "50", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b461", "index": "51", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "1", "stdev": "0" } ], "nr_of_issues": 0, "nr_of_downvotes": 0, "nr_of_likes": 0, "nr_of_downloads": 0, "total_downloads": 0, "reach": 0, "reuse": 0, "impact_of_reuse": 0, "reach_of_reuse": 0, "impact": 0 }