{ "data_id": "6377", "name": "QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3229", "exact_name": "QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3229", "version": 1, "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: CHEMBL3229 (TID: CHEMBL3229), and it has 1240 rows and 43 features (including IDs and class feature: molecule_id and pXC50). The features represent Molecular Descriptors which were generated from SMILES strings (with imputation of missing values if they exist).", "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": "2016-04-04 17:38:37", "update_comment": null, "last_update": "2016-04-04 17:38:37", "licence": "Public", "status": "deactivated", "error_message": null, "url": "https:\/\/www.openml.org\/data\/download\/1859502\/data_34831.arff", "default_target_attribute": "pXC50", "row_id_attribute": "molecule_id", "ignore_attribute": null, "runs": 0, "suggest": { "input": [ "QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3229", "This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL3229 (TID: CHEMBL3229), and it has 1240 rows and 43 features (including IDs and class feature: molecule_id and pXC50). The features represent Molecular Descriptors which were generated from SMILES strings (with imputation of missing values if they exist). " ], "weight": 5 }, "qualities": { "NumberOfInstances": 1240, "NumberOfFeatures": 45, "NumberOfClasses": 0, "NumberOfMissingValues": 0, "NumberOfInstancesWithMissingValues": 0, "NumberOfNumericFeatures": 44, "NumberOfSymbolicFeatures": 1, "Quartile1SkewnessOfNumericAtts": -0.06977767950160399, "MeanMeansOfNumericAtts": 22.295541092375366, "Quartile1StdDevOfNumericAtts": 0.3602794522564172, "AutoCorrelation": -0.19887167070217884, "MeanMutualInformation": null, "Quartile2AttributeEntropy": null, "ClassEntropy": null, "MeanNoiseToSignalRatio": null, "Quartile2KurtosisOfNumericAtts": 1.2620974254318158, "Dimensionality": 0.036290322580645164, "MeanNominalAttDistinctValues": null, "Quartile2MeansOfNumericAtts": 5.373709677419354, "EquivalentNumberOfAtts": null, "MeanSkewnessOfNumericAtts": 2.007400373813977, "Quartile2MutualInformation": null, "MajorityClassPercentage": null, "MeanStdDevOfNumericAtts": 5.207112895236126, "Quartile2SkewnessOfNumericAtts": 0.6556719761707921, "MajorityClassSize": null, "MinAttributeEntropy": null, "PercentageOfBinaryFeatures": 0, "Quartile2StdDevOfNumericAtts": 2.046807230788646, "MaxAttributeEntropy": null, "MinKurtosisOfNumericAtts": -1.1530147126694223, "PercentageOfInstancesWithMissingValues": 0, "Quartile3AttributeEntropy": null, "MaxKurtosisOfNumericAtts": 617.4935340496174, "MinMeansOfNumericAtts": 0.0016129032258064182, "PercentageOfMissingValues": 0, "Quartile3KurtosisOfNumericAtts": 4.6763366146032075, "MaxMeansOfNumericAtts": 374.2733064516129, "MinMutualInformation": null, "PercentageOfNumericFeatures": 97.77777777777777, "Quartile3MeansOfNumericAtts": 28.311693548387105, "MaxMutualInformation": null, "MinNominalAttDistinctValues": null, "PercentageOfSymbolicFeatures": 2.2222222222222223, "Quartile3MutualInformation": null, "MaxNominalAttDistinctValues": null, "MinSkewnessOfNumericAtts": -0.5391471250465154, "Quartile1AttributeEntropy": null, "Quartile3SkewnessOfNumericAtts": 2.1413062035802928, "MaxSkewnessOfNumericAtts": 24.869611537855004, "MinStdDevOfNumericAtts": 0.011681022696400561, "Quartile1KurtosisOfNumericAtts": 0.2887888931991677, "Quartile3StdDevOfNumericAtts": 5.951119562670346, "MaxStdDevOfNumericAtts": 73.70765650621414, "MinorityClassPercentage": null, "MinorityClassSize": null, "Quartile1MeansOfNumericAtts": 0.43729838709677415, "StdvNominalAttDistinctValues": null, "MeanAttributeEntropy": null, "NumberOfBinaryFeatures": 0, "Quartile1MutualInformation": null, "MeanKurtosisOfNumericAtts": 22.020980056140857 }, "tags": [ { "tag": "MetaQSAR", "uploader": "62" } ], "features": [ { "name": "pXC50", "index": "44", "type": "numeric", "distinct": "565", "missing": "0", "target": "1", "min": "4", "max": "10", "mean": "6", "stdev": "2" }, { "name": "molecule_id", "index": "0", "type": "nominal", "distinct": "1240", "missing": "0", "identifier": "1", "distr": [] }, { "name": "AMW", "index": "1", "type": "numeric", "distinct": "661", "missing": "0", "min": "5", "max": "12", "mean": "7", "stdev": "1" }, { "name": "C.", "index": "2", "type": "numeric", "distinct": "161", "missing": "0", "min": "29", "max": "53", "mean": "42", "stdev": "4" }, { "name": "H.", "index": "3", "type": "numeric", "distinct": "209", "missing": "0", "min": "31", "max": "64", "mean": "46", "stdev": "7" }, { "name": "Me", "index": "4", "type": "numeric", "distinct": "78", "missing": "0", "min": "1", "max": "1", "mean": "1", "stdev": "0" }, { "name": "Mi", "index": "5", "type": "numeric", "distinct": "72", "missing": "0", "min": "1", "max": "1", "mean": "1", "stdev": "0" }, { "name": "Mp", "index": "6", "type": "numeric", "distinct": "165", "missing": "0", "min": "1", "max": "1", "mean": "1", "stdev": "0" }, { "name": "Mv", "index": "7", "type": "numeric", "distinct": "184", "missing": "0", "min": "1", "max": "1", "mean": "1", "stdev": "0" }, { "name": "MW", "index": "8", "type": "numeric", "distinct": "765", "missing": "0", "min": "122", "max": "636", "mean": "374", "stdev": "74" }, { "name": "N.", "index": "9", "type": "numeric", "distinct": "116", "missing": "0", "min": "0", "max": "25", "mean": "5", "stdev": "3" }, { "name": "nAB", "index": "10", "type": "numeric", "distinct": "17", "missing": "0", "min": "0", "max": "28", "mean": "14", "stdev": "6" }, { "name": "nAT", "index": "11", "type": "numeric", "distinct": "77", "missing": "0", "min": "15", "max": "103", "mean": "51", "stdev": "13" }, { "name": "nB", "index": "12", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "nBM", "index": "13", "type": "numeric", "distinct": "28", "missing": "0", "min": "1", "max": "29", "mean": "16", "stdev": "6" }, { "name": "nBO", "index": "14", "type": "numeric", "distinct": "39", "missing": "0", "min": "9", "max": "49", "mean": "29", "stdev": "6" }, { "name": "nBR", "index": "15", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "nBT", "index": "16", "type": "numeric", "distinct": "78", "missing": "0", "min": "15", "max": "105", "mean": "53", "stdev": "13" }, { "name": "nC", "index": "17", "type": "numeric", "distinct": "33", "missing": "0", "min": "5", "max": "39", "mean": "21", "stdev": "5" }, { "name": "nCL", "index": "18", "type": "numeric", "distinct": "4", "missing": "0", "min": "0", "max": "3", "mean": "0", "stdev": "0" }, { "name": "nCsp", "index": "19", "type": "numeric", "distinct": "3", "missing": "0", "min": "0", "max": "2", "mean": "0", "stdev": "0" }, { "name": "nCsp2", "index": "20", "type": "numeric", "distinct": "26", "missing": "0", "min": "0", "max": "25", "mean": "14", "stdev": "5" }, { "name": "nCsp3", "index": "21", "type": "numeric", "distinct": "29", "missing": "0", "min": "0", "max": "30", "mean": "7", "stdev": "5" }, { "name": "nDB", "index": "22", "type": "numeric", "distinct": "6", "missing": "0", "min": "0", "max": "5", "mean": "2", "stdev": "1" }, { "name": "nF", "index": "23", "type": "numeric", "distinct": "5", "missing": "0", "min": "0", "max": "6", "mean": "0", "stdev": "1" }, { "name": "nH", "index": "24", "type": "numeric", "distinct": "51", "missing": "0", "min": "5", "max": "61", "mean": "24", "stdev": "9" }, { "name": "nHet", "index": "25", "type": "numeric", "distinct": "12", "missing": "0", "min": "1", "max": "12", "mean": "6", "stdev": "2" }, { "name": "nHM", "index": "26", "type": "numeric", "distinct": "5", "missing": "0", "min": "0", "max": "4", "mean": "0", "stdev": "1" }, { "name": "nI", "index": "27", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "nN", "index": "28", "type": "numeric", "distinct": "10", "missing": "0", "min": "0", "max": "9", "mean": "2", "stdev": "2" }, { "name": "nO", "index": "29", "type": "numeric", "distinct": "9", "missing": "0", "min": "0", "max": "9", "mean": "3", "stdev": "1" }, { "name": "nP", "index": "30", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "nS", "index": "31", "type": "numeric", "distinct": "4", "missing": "0", "min": "0", "max": "3", "mean": "0", "stdev": "1" }, { "name": "nSK", "index": "32", "type": "numeric", "distinct": "36", "missing": "0", "min": "9", "max": "46", "mean": "27", "stdev": "5" }, { "name": "nTB", "index": "33", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "nX", "index": "34", "type": "numeric", "distinct": "6", "missing": "0", "min": "0", "max": "6", "mean": "0", "stdev": "1" }, { "name": "O.", "index": "35", "type": "numeric", "distinct": "101", "missing": "0", "min": "0", "max": "22", "mean": "5", "stdev": "2" }, { "name": "RBF", "index": "36", "type": "numeric", "distinct": "202", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "RBN", "index": "37", "type": "numeric", "distinct": "26", "missing": "0", "min": "1", "max": "26", "mean": "8", "stdev": "5" }, { "name": "SCBO", "index": "38", "type": "numeric", "distinct": "83", "missing": "0", "min": "11", "max": "61", "mean": "38", "stdev": "8" }, { "name": "Se", "index": "39", "type": "numeric", "distinct": "755", "missing": "0", "min": "15", "max": "102", "mean": "51", "stdev": "12" }, { "name": "Si", "index": "40", "type": "numeric", "distinct": "768", "missing": "0", "min": "17", "max": "116", "mean": "57", "stdev": "14" }, { "name": "Sp", "index": "41", "type": "numeric", "distinct": "741", "missing": "0", "min": "10", "max": "64", "mean": "34", "stdev": "7" }, { "name": "Sv", "index": "42", "type": "numeric", "distinct": "741", "missing": "0", "min": "10", "max": "59", "mean": "32", "stdev": "6" }, { "name": "X.", "index": "43", "type": "numeric", "distinct": "65", "missing": "0", "min": "0", "max": "16", "mean": "1", "stdev": "2" } ], "nr_of_issues": 0, "nr_of_downvotes": 0, "nr_of_likes": 0, "nr_of_downloads": 0, "total_downloads": 0, "reach": 0, "reuse": 3, "impact_of_reuse": 0, "reach_of_reuse": 0, "impact": 3 }