{ "data_id": "35655", "name": "QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4850", "exact_name": "QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4850", "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: CHEMBL4850 (TID: 100483), and it has 17 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 18:37:55", "update_comment": null, "last_update": "2016-07-15 18:37:55", "licence": "Public", "status": "deactivated", "error_message": null, "url": "https:\/\/www.openml.org\/data\/download\/3564248\/data_45151.arff", "default_target_attribute": "pXC50", "row_id_attribute": "molecule_id", "ignore_attribute": null, "runs": 0, "suggest": { "input": [ "QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4850", "This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL4850 (TID: 100483), and it has 17 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": 17, "NumberOfFeatures": 53, "NumberOfClasses": 0, "NumberOfMissingValues": 0, "NumberOfInstancesWithMissingValues": 0, "NumberOfNumericFeatures": 52, "NumberOfSymbolicFeatures": 1, "ClassEntropy": null, "MeanNoiseToSignalRatio": null, "Quartile2AttributeEntropy": null, "Dimensionality": 3.1176470588235294, "MeanNominalAttDistinctValues": null, "Quartile2KurtosisOfNumericAtts": -1.7662337662337657, "EquivalentNumberOfAtts": null, "MeanSkewnessOfNumericAtts": -0.2068594668264058, "Quartile2MeansOfNumericAtts": 0.32352941176470584, "MajorityClassPercentage": null, "MeanStdDevOfNumericAtts": 0.2574500149096073, "Quartile2MutualInformation": null, "MajorityClassSize": null, "MinAttributeEntropy": null, "Quartile2SkewnessOfNumericAtts": -0.6766922918967362, "MaxAttributeEntropy": null, "MinKurtosisOfNumericAtts": -2.266666666666666, "PercentageOfBinaryFeatures": 0, "Quartile2StdDevOfNumericAtts": 0.4696682183138621, "MaxKurtosisOfNumericAtts": 5.9726685182719965, "MinMeansOfNumericAtts": 0, "PercentageOfInstancesWithMissingValues": 0, "Quartile3AttributeEntropy": null, "MaxMeansOfNumericAtts": 4.40664705882353, "MinMutualInformation": null, "PercentageOfMissingValues": 0, "Quartile3KurtosisOfNumericAtts": -1.7662337662337657, "MaxMutualInformation": null, "MinNominalAttDistinctValues": null, "PercentageOfNumericFeatures": 98.11320754716981, "Quartile3MeansOfNumericAtts": 0.6470588235294118, "MaxNominalAttDistinctValues": null, "MinSkewnessOfNumericAtts": -0.9936092085217695, "PercentageOfSymbolicFeatures": 1.8867924528301887, "Quartile3MutualInformation": null, "MaxSkewnessOfNumericAtts": 1.0122021285540193, "MinStdDevOfNumericAtts": 0, "Quartile1AttributeEntropy": null, "Quartile3SkewnessOfNumericAtts": 0.6060802949834684, "MaxStdDevOfNumericAtts": 0.5144957554275265, "MinorityClassPercentage": null, "Quartile1KurtosisOfNumericAtts": -1.7662337662337668, "Quartile3StdDevOfNumericAtts": 0.49259218307188907, "MeanAttributeEntropy": null, "MinorityClassSize": null, "Quartile1MeansOfNumericAtts": 0, "StdvNominalAttDistinctValues": null, "MeanKurtosisOfNumericAtts": -1.4699292120760263, "NumberOfBinaryFeatures": 0, "Quartile1MutualInformation": null, "MeanMeansOfNumericAtts": 0.392435520361991, "Quartile1SkewnessOfNumericAtts": -0.6766922918967362, "AutoCorrelation": 0.918375, "MeanMutualInformation": null, "Quartile1StdDevOfNumericAtts": 0 }, "tags": [ { "tag": "MetaQSAR", "uploader": "62" }, { "tag": "study_13", "uploader": "62" } ], "features": [ { "name": "pXC50", "index": "52", "type": "numeric", "distinct": "5", "missing": "0", "target": "1", "min": "4", "max": "5", "mean": "4", "stdev": "0" }, { "name": "molecule_id", "index": "0", "type": "nominal", "distinct": "17", "missing": "0", "identifier": "1", "distr": [] }, { "name": "FCFP4_1024b107", "index": "1", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b142", "index": "2", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "1", "stdev": "0" }, { "name": "FCFP4_1024b199", "index": "3", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b246", "index": "4", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "1", "stdev": "0" }, { "name": "FCFP4_1024b369", "index": "5", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "1", "stdev": "0" }, { "name": "FCFP4_1024b408", "index": "6", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "1", "stdev": "0" }, { "name": "FCFP4_1024b412", "index": "7", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "1", "stdev": "0" }, { "name": "FCFP4_1024b429", "index": "8", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "1", "stdev": "0" }, { "name": "FCFP4_1024b469", "index": "9", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b485", "index": "10", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "1", "stdev": "0" }, { "name": "FCFP4_1024b540", "index": "11", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "1", "stdev": "0" }, { "name": "FCFP4_1024b557", "index": "12", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "1", "stdev": "0" }, { "name": "FCFP4_1024b723", "index": "13", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "1", "stdev": "0" }, { "name": "FCFP4_1024b800", "index": "14", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "1", "stdev": "0" }, { "name": "FCFP4_1024b839", "index": "15", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "1", "stdev": "0" }, { "name": "FCFP4_1024b847", "index": "16", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "1", "stdev": "0" }, { "name": "FCFP4_1024b892", "index": "17", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "1", "stdev": "0" }, { "name": "FCFP4_1024b17", "index": "18", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "1", "stdev": "0" }, { "name": "FCFP4_1024b25", "index": "19", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "1", "stdev": "0" }, { "name": "FCFP4_1024b574", "index": "20", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "1", "stdev": "0" }, { "name": "FCFP4_1024b804", "index": "21", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b392", "index": "22", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b920", "index": "23", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b237", "index": "24", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "1", "stdev": "1" }, { "name": "FCFP4_1024b565", "index": "25", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "1", "stdev": "1" }, { "name": "FCFP4_1024b845", "index": "26", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "1", "stdev": "1" }, { "name": "FCFP4_1024b1", "index": "27", "type": "numeric", "distinct": "1", "missing": "0", "min": "1", "max": "1", "mean": "1", "stdev": "0" }, { "name": "FCFP4_1024b10", "index": "28", "type": "numeric", "distinct": "1", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b100", "index": "29", "type": "numeric", "distinct": "1", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b1000", "index": "30", "type": "numeric", "distinct": "1", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b1001", "index": "31", "type": "numeric", "distinct": "1", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b1002", "index": "32", "type": "numeric", "distinct": "1", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b1003", "index": "33", "type": "numeric", "distinct": "1", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b1004", "index": "34", "type": "numeric", "distinct": "1", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b1005", "index": "35", "type": "numeric", "distinct": "1", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b1006", "index": "36", "type": "numeric", "distinct": "1", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b1007", "index": "37", "type": "numeric", "distinct": "1", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b1008", "index": "38", "type": "numeric", "distinct": "1", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b1009", "index": "39", "type": "numeric", "distinct": "1", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b101", "index": "40", "type": "numeric", "distinct": "1", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b1010", "index": "41", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "1" }, { "name": "FCFP4_1024b1011", "index": "42", "type": "numeric", "distinct": "1", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b1012", "index": "43", "type": "numeric", "distinct": "1", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b1013", "index": "44", "type": "numeric", "distinct": "1", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b1014", "index": "45", "type": "numeric", "distinct": "1", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b1015", "index": "46", "type": "numeric", "distinct": "1", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b1016", "index": "47", "type": "numeric", "distinct": "1", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b1017", "index": "48", "type": "numeric", "distinct": "1", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b1018", "index": "49", "type": "numeric", "distinct": "1", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b1019", "index": "50", "type": "numeric", "distinct": "1", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "FCFP4_1024b102", "index": "51", "type": "numeric", "distinct": "1", "missing": "0", "min": "0", "max": "0", "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 }