{"id":"https://openalex.org/W1966363041","doi":"https://doi.org/10.1007/s10822-010-9350-8","title":"The SAMPL2 blind prediction challenge: introduction and overview","display_name":"The SAMPL2 blind prediction challenge: introduction and overview","publication_year":2010,"publication_date":"2010-04-01","ids":{"openalex":"https://openalex.org/W1966363041","doi":"https://doi.org/10.1007/s10822-010-9350-8","mag":"1966363041","pmid":"https://pubmed.ncbi.nlm.nih.gov/20455007"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-010-9350-8","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-010-9350-8","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5074294267","display_name":"Matthew T. Geballe","orcid":null},"institutions":[{"id":"https://openalex.org/I200734791","display_name":"Johnson Matthey (Germany)","ror":"https://ror.org/0131hr478","country_code":"DE","type":"company","lineage":["https://openalex.org/I200734791","https://openalex.org/I4210099042"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Matthew T. Geballe","raw_affiliation_strings":["OpenEye Scientific Software Inc., Santa Fe, NM 87508, USA. mattg@eyesopen.com","OPENEYE SCIENTIFIC SOFTWARE INC"],"affiliations":[{"raw_affiliation_string":"OpenEye Scientific Software Inc., Santa Fe, NM 87508, USA. mattg@eyesopen.com","institution_ids":["https://openalex.org/I200734791"]},{"raw_affiliation_string":"OPENEYE SCIENTIFIC SOFTWARE INC","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5047546337","display_name":"A. Geoffrey Skillman","orcid":null},"institutions":[{"id":"https://openalex.org/I4210106299","display_name":"Scientific Software International (United States)","ror":"https://ror.org/01hftn006","country_code":"US","type":"company","lineage":["https://openalex.org/I4210106299"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"A. Geoffrey Skillman","raw_affiliation_strings":["OpenEye Scientific Software, Inc., Santa Fe, NM, 87508, USA","OPENEYE SCIENTIFIC SOFTWARE INC"],"affiliations":[{"raw_affiliation_string":"OpenEye Scientific Software, Inc., Santa Fe, NM, 87508, USA","institution_ids":["https://openalex.org/I4210106299"]},{"raw_affiliation_string":"OPENEYE SCIENTIFIC SOFTWARE INC","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5102879646","display_name":"Anthony Nicholls","orcid":"https://orcid.org/0000-0001-8488-9641"},"institutions":[{"id":"https://openalex.org/I4210106299","display_name":"Scientific Software International (United States)","ror":"https://ror.org/01hftn006","country_code":"US","type":"company","lineage":["https://openalex.org/I4210106299"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Anthony Nicholls","raw_affiliation_strings":["OpenEye Scientific Software, Inc., Santa Fe, NM, 87508, USA","OPENEYE SCIENTIFIC SOFTWARE INC"],"affiliations":[{"raw_affiliation_string":"OpenEye Scientific Software, Inc., Santa Fe, NM, 87508, USA","institution_ids":["https://openalex.org/I4210106299"]},{"raw_affiliation_string":"OPENEYE SCIENTIFIC SOFTWARE INC","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5076121793","display_name":"J. Peter Guthrie","orcid":null},"institutions":[{"id":"https://openalex.org/I125749732","display_name":"Western University","ror":"https://ror.org/02grkyz14","country_code":"CA","type":"education","lineage":["https://openalex.org/I125749732"]}],"countries":["CA"],"is_corresponding":false,"raw_author_name":"J. Peter Guthrie","raw_affiliation_strings":["Department of Chemistry, University of Western Ontario, London, ON, Canada","University of Western Ontario"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Western Ontario, London, ON, Canada","institution_ids":["https://openalex.org/I125749732"]},{"raw_affiliation_string":"University of Western Ontario","institution_ids":["https://openalex.org/I125749732"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5101396870","display_name":"Peter J. Taylor","orcid":"https://orcid.org/0000-0002-0556-5524"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Peter J. Taylor","raw_affiliation_strings":["AstraZenica Pharmaceuticals, London, UK","AstraZenica Pharmaceuticals"],"affiliations":[{"raw_affiliation_string":"AstraZenica Pharmaceuticals, London, UK","institution_ids":[]},{"raw_affiliation_string":"AstraZenica Pharmaceuticals","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5074294267"],"corresponding_institution_ids":["https://openalex.org/I200734791"],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":null,"fwci":11.0197,"has_fulltext":false,"cited_by_count":211,"citation_normalized_percentile":{"value":0.98832525,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":97,"max":100},"biblio":{"volume":"24","issue":"4","first_page":"259","last_page":"279"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9991999864578247,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9991999864578247,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T13013","display_name":"Free Radicals and Antioxidants","score":0.9983999729156494,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9955000281333923,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/tautomer","display_name":"Tautomer","score":0.9434338212013245},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.567162275314331},{"id":"https://openalex.org/keywords/phase","display_name":"Phase (matter)","score":0.5346246361732483},{"id":"https://openalex.org/keywords/transfer","display_name":"Transfer (computing)","score":0.4952637255191803},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.49422624707221985},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4860277771949768},{"id":"https://openalex.org/keywords/field","display_name":"Field (mathematics)","score":0.48405876755714417},{"id":"https://openalex.org/keywords/process","display_name":"Process (computing)","score":0.4407346248626709},{"id":"https://openalex.org/keywords/energy-transfer","display_name":"Energy transfer","score":0.4368845820426941},{"id":"https://openalex.org/keywords/gas-phase","display_name":"Gas phase","score":0.4274352490901947},{"id":"https://openalex.org/keywords/energy","display_name":"Energy (signal processing)","score":0.4248684346675873},{"id":"https://openalex.org/keywords/aqueous-solution","display_name":"Aqueous solution","score":0.41984400153160095},{"id":"https://openalex.org/keywords/current","display_name":"Current (fluid)","score":0.41368764638900757},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.4105289578437805},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.3927575349807739},{"id":"https://openalex.org/keywords/chemical-physics","display_name":"Chemical physics","score":0.37339910864830017},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.2813172936439514},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.23655137419700623},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.2116517722606659},{"id":"https://openalex.org/keywords/statistics","display_name":"Statistics","score":0.18102586269378662},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.16260376572608948},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.09313824772834778}],"concepts":[{"id":"https://openalex.org/C111233374","wikidata":"https://www.wikidata.org/wiki/Q334640","display_name":"Tautomer","level":2,"score":0.9434338212013245},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.567162275314331},{"id":"https://openalex.org/C44280652","wikidata":"https://www.wikidata.org/wiki/Q104837","display_name":"Phase (matter)","level":2,"score":0.5346246361732483},{"id":"https://openalex.org/C2776175482","wikidata":"https://www.wikidata.org/wiki/Q1195816","display_name":"Transfer (computing)","level":2,"score":0.4952637255191803},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.49422624707221985},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4860277771949768},{"id":"https://openalex.org/C9652623","wikidata":"https://www.wikidata.org/wiki/Q190109","display_name":"Field (mathematics)","level":2,"score":0.48405876755714417},{"id":"https://openalex.org/C98045186","wikidata":"https://www.wikidata.org/wiki/Q205663","display_name":"Process (computing)","level":2,"score":0.4407346248626709},{"id":"https://openalex.org/C106447425","wikidata":"https://www.wikidata.org/wiki/Q11379","display_name":"Energy transfer","level":2,"score":0.4368845820426941},{"id":"https://openalex.org/C3020013744","wikidata":"https://www.wikidata.org/wiki/Q104837","display_name":"Gas phase","level":2,"score":0.4274352490901947},{"id":"https://openalex.org/C186370098","wikidata":"https://www.wikidata.org/wiki/Q442787","display_name":"Energy (signal processing)","level":2,"score":0.4248684346675873},{"id":"https://openalex.org/C184651966","wikidata":"https://www.wikidata.org/wiki/Q906356","display_name":"Aqueous solution","level":2,"score":0.41984400153160095},{"id":"https://openalex.org/C148043351","wikidata":"https://www.wikidata.org/wiki/Q4456944","display_name":"Current (fluid)","level":2,"score":0.41368764638900757},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4105289578437805},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.3927575349807739},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.37339910864830017},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.2813172936439514},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.23655137419700623},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.2116517722606659},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.18102586269378662},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.16260376572608948},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.09313824772834778},{"id":"https://openalex.org/C202444582","wikidata":"https://www.wikidata.org/wiki/Q837863","display_name":"Pure mathematics","level":1,"score":0.0},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","level":1,"score":0.0},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0},{"id":"https://openalex.org/C173608175","wikidata":"https://www.wikidata.org/wiki/Q232661","display_name":"Parallel computing","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004735","descriptor_name":"Energy Transfer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D004735","descriptor_name":"Energy Transfer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D004735","descriptor_name":"Energy Transfer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D007536","descriptor_name":"Isomerism","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D007536","descriptor_name":"Isomerism","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D007536","descriptor_name":"Isomerism","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012996","descriptor_name":"Solutions","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012996","descriptor_name":"Solutions","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012996","descriptor_name":"Solutions","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1007/s10822-010-9350-8","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-010-9350-8","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},{"id":"pmid:20455007","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/20455007","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of computer-aided molecular design","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/6","score":0.5099999904632568,"display_name":"Clean water and sanitation"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":81,"referenced_works":["https://openalex.org/W41378874","https://openalex.org/W167499909","https://openalex.org/W310157316","https://openalex.org/W316156774","https://openalex.org/W1522161842","https://openalex.org/W1554944419","https://openalex.org/W1827699396","https://openalex.org/W1967225771","https://openalex.org/W1968688544","https://openalex.org/W1968902504","https://openalex.org/W1969869634","https://openalex.org/W1971209681","https://openalex.org/W1971676344","https://openalex.org/W1972346811","https://openalex.org/W1974293275","https://openalex.org/W1975368283","https://openalex.org/W1977719784","https://openalex.org/W1980580659","https://openalex.org/W1984673939","https://openalex.org/W1985556632","https://openalex.org/W1990939672","https://openalex.org/W1993537143","https://openalex.org/W1993684159","https://openalex.org/W2000935874","https://openalex.org/W2002646102","https://openalex.org/W2003599909","https://openalex.org/W2004838816","https://openalex.org/W2006880135","https://openalex.org/W2007709619","https://openalex.org/W2010799194","https://openalex.org/W2012481681","https://openalex.org/W2013511098","https://openalex.org/W2015873117","https://openalex.org/W2021551724","https://openalex.org/W2028281812","https://openalex.org/W2029543653","https://openalex.org/W2034761313","https://openalex.org/W2037399814","https://openalex.org/W2038029199","https://openalex.org/W2038802047","https://openalex.org/W2040601072","https://openalex.org/W2043173420","https://openalex.org/W2044047779","https://openalex.org/W2045304149","https://openalex.org/W2047163105","https://openalex.org/W2048541167","https://openalex.org/W2052055971","https://openalex.org/W2057017440","https://openalex.org/W2057118619","https://openalex.org/W2057615201","https://openalex.org/W2058611579","https://openalex.org/W2061412100","https://openalex.org/W2061808215","https://openalex.org/W2068616551","https://openalex.org/W2075720910","https://openalex.org/W2076919682","https://openalex.org/W2078555104","https://openalex.org/W2078847031","https://openalex.org/W2082697065","https://openalex.org/W2086736178","https://openalex.org/W2087798888","https://openalex.org/W2090697364","https://openalex.org/W2092245264","https://openalex.org/W2094555311","https://openalex.org/W2094691101","https://openalex.org/W2105979670","https://openalex.org/W2117060328","https://openalex.org/W2119434919","https://openalex.org/W2130363976","https://openalex.org/W2139319756","https://openalex.org/W2151493870","https://openalex.org/W2154040099","https://openalex.org/W2154628553","https://openalex.org/W2165562171","https://openalex.org/W2325314553","https://openalex.org/W2330749210","https://openalex.org/W2787894218","https://openalex.org/W4214777302","https://openalex.org/W4233754519","https://openalex.org/W4285719527","https://openalex.org/W6739180369"],"related_works":["https://openalex.org/W1985582972","https://openalex.org/W2346645606","https://openalex.org/W1994715304","https://openalex.org/W4297103231","https://openalex.org/W2006553579","https://openalex.org/W2106027604","https://openalex.org/W2070940942","https://openalex.org/W2361129091","https://openalex.org/W4323359560","https://openalex.org/W2884165437"],"abstract_inverted_index":null,"counts_by_year":[{"year":2025,"cited_by_count":7},{"year":2024,"cited_by_count":4},{"year":2023,"cited_by_count":15},{"year":2022,"cited_by_count":14},{"year":2021,"cited_by_count":22},{"year":2020,"cited_by_count":16},{"year":2019,"cited_by_count":6},{"year":2018,"cited_by_count":23},{"year":2017,"cited_by_count":8},{"year":2016,"cited_by_count":30},{"year":2015,"cited_by_count":12},{"year":2014,"cited_by_count":22},{"year":2013,"cited_by_count":5},{"year":2012,"cited_by_count":10}],"updated_date":"2026-01-13T01:12:25.745995","created_date":"2025-10-10T00:00:00"}
