{ "data_id": "34409", "name": "QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3943", "exact_name": "QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3943", "version": 11, "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: CHEMBL3943 (TID: 17074), and it has 671 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": "2016-07-15 15:17:28", "update_comment": null, "last_update": "2016-07-15 15:17:28", "licence": "Public", "status": "deactivated", "error_message": null, "url": "https:\/\/www.openml.org\/data\/download\/3528364\/data_47359.arff", "kaggle_url": null, "default_target_attribute": "pXC50", "row_id_attribute": "molecule_id", "ignore_attribute": null, "runs": 1, "suggest": { "input": [ "QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3943", "This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL3943 (TID: 17074), and it has 671 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, Das " ], "weight": 5 }, "qualities": { "NumberOfInstances": 671, "NumberOfFeatures": 53, "NumberOfClasses": 0, "NumberOfMissingValues": 0, "NumberOfInstancesWithMissingValues": 0, "NumberOfNumericFeatures": 52, "NumberOfSymbolicFeatures": 1, "MaxSkewnessOfNumericAtts": 4.106583720007455, "MinStdDevOfNumericAtts": 0.21948786459373296, "Quartile1AttributeEntropy": null, "Quartile3SkewnessOfNumericAtts": 2.2865748071605996, "MaxStdDevOfNumericAtts": 1.4497714988043686, "MinorityClassPercentage": null, "Quartile1KurtosisOfNumericAtts": -1.8300533929533733, "Quartile3StdDevOfNumericAtts": 0.49125636219588287, "MeanAttributeEntropy": null, "MinorityClassSize": null, "Quartile1MeansOfNumericAtts": 0.12406855439642323, "StdvNominalAttDistinctValues": null, "MeanKurtosisOfNumericAtts": 1.6266899728682473, "NumberOfBinaryFeatures": 0, "Quartile1MutualInformation": null, "MeanMeansOfNumericAtts": 0.3999617390805915, "Quartile1SkewnessOfNumericAtts": 0.22852755038416622, "MeanMutualInformation": null, "Quartile1StdDevOfNumericAtts": 0.32986977049674526, "AutoCorrelation": -0.21473731343283364, "MeanNoiseToSignalRatio": null, "Quartile2AttributeEntropy": null, "ClassEntropy": null, "MeanNominalAttDistinctValues": null, "Quartile2KurtosisOfNumericAtts": 0.11470501455613791, "Dimensionality": 0.07898658718330849, "MeanSkewnessOfNumericAtts": 1.3242786672284685, "Quartile2MeansOfNumericAtts": 0.2146050670640831, "EquivalentNumberOfAtts": null, "MajorityClassPercentage": null, "MeanStdDevOfNumericAtts": 0.41733290231440334, "Quartile2MutualInformation": null, "MajorityClassSize": null, "MinAttributeEntropy": null, "Quartile2SkewnessOfNumericAtts": 1.394450939910314, "MaxAttributeEntropy": null, "MinKurtosisOfNumericAtts": -2.005262887723374, "PercentageOfBinaryFeatures": 0, "Quartile2StdDevOfNumericAtts": 0.40502786983123595, "MaxKurtosisOfNumericAtts": 14.908457685259418, "MinMeansOfNumericAtts": 0.050670640834575294, "PercentageOfInstancesWithMissingValues": 0, "Quartile3AttributeEntropy": null, "MaxMeansOfNumericAtts": 6.27640089418778, "MinMutualInformation": null, "PercentageOfMissingValues": 0, "Quartile3KurtosisOfNumericAtts": 3.240035036127996, "MaxMutualInformation": null, "MinNominalAttDistinctValues": null, "PercentageOfNumericFeatures": 98.11320754716981, "Quartile3MeansOfNumericAtts": 0.44336810730253334, "MaxNominalAttDistinctValues": null, "MinSkewnessOfNumericAtts": -2.13327434171973, "PercentageOfSymbolicFeatures": 1.8867924528301887, "Quartile3MutualInformation": null }, "tags": [ { "tag": "MetaQSAR", "uploader": "62" }, { "tag": "study_13", "uploader": "62" } ], "features": [ { "name": "pXC50", "index": "52", "type": "numeric", "distinct": "380", "missing": "0", "target": "1", "min": "3", "max": "10", "mean": "6", "stdev": "1" }, { "name": "molecule_id", "index": "0", "type": "nominal", "distinct": "671", "missing": "0", "identifier": "1", "distr": [] }, { "name": "FCFP4_1024b433", "index": "1", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b695", "index": "2", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b461", "index": "3", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "1", "stdev": "0" }, { "name": "FCFP4_1024b309", "index": "4", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b42", "index": "5", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b420", "index": "6", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b922", "index": "7", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b618", "index": "8", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b10", "index": "9", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "1", "stdev": "0" }, { "name": "FCFP4_1024b644", "index": "10", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "1", "stdev": "0" }, { "name": "FCFP4_1024b37", "index": "11", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "1", "stdev": "0" }, { "name": "FCFP4_1024b318", "index": "12", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b265", "index": "13", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b170", "index": "14", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "1", "stdev": "0" }, { "name": "FCFP4_1024b134", "index": "15", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b375", "index": "16", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b45", "index": "17", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b199", "index": "18", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "1" }, { "name": "FCFP4_1024b20", "index": "19", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "1" }, { "name": "FCFP4_1024b826", "index": "20", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "1", "stdev": "0" }, { "name": "FCFP4_1024b300", "index": "21", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b981", "index": "22", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b460", "index": "23", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b78", "index": "24", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "1", "stdev": "0" }, { "name": "FCFP4_1024b693", "index": "25", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b1010", "index": "26", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b360", "index": "27", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b614", "index": "28", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b106", "index": "29", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b235", "index": "30", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b970", "index": "31", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b504", "index": "32", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b971", "index": "33", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b750", "index": "34", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b8", "index": "35", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b73", "index": "36", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b983", "index": "37", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b25", "index": "38", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "1", "stdev": "0" }, { "name": "FCFP4_1024b632", "index": "39", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b630", "index": "40", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b256", "index": "41", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b182", "index": "42", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b173", "index": "43", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b701", "index": "44", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b572", "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_1024b913", "index": "47", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b206", "index": "48", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b317", "index": "49", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b957", "index": "50", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b514", "index": "51", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "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 }