{"id":"https://openalex.org/W2291927426","doi":"https://doi.org/10.1007/s10822-016-9904-5","title":"Confidence limits, error bars and method comparison in molecular modeling. Part 2: comparing methods","display_name":"Confidence limits, error bars and method comparison in molecular modeling. Part 2: comparing methods","publication_year":2016,"publication_date":"2016-02-01","ids":{"openalex":"https://openalex.org/W2291927426","doi":"https://doi.org/10.1007/s10822-016-9904-5","mag":"2291927426","pmid":"https://pubmed.ncbi.nlm.nih.gov/26942422"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-016-9904-5","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s10822-016-9904-5","pdf_url":"https://link.springer.com/content/pdf/10.1007/s10822-016-9904-5.pdf","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","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":true,"oa_status":"hybrid","oa_url":"https://link.springer.com/content/pdf/10.1007/s10822-016-9904-5.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5102879646","display_name":"Anthony Nicholls","orcid":"https://orcid.org/0000-0001-8488-9641"},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"A. Nicholls","raw_affiliation_strings":["OpenEye Scientific Software, Inc., Santa Fe, NM, USA. anthony@eyesopen.com","OpenEye Scientific Software, Inc., Santa Fe, NM, USA"],"raw_orcid":"https://orcid.org/0000-0001-8488-9641","affiliations":[{"raw_affiliation_string":"OpenEye Scientific Software, Inc., Santa Fe, NM, USA. anthony@eyesopen.com","institution_ids":[]},{"raw_affiliation_string":"OpenEye Scientific Software, Inc., Santa Fe, NM, USA","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":0,"corresponding_author_ids":["https://openalex.org/A5102879646"],"corresponding_institution_ids":[],"apc_list":{"value":3690,"currency":"USD","value_usd":3690},"apc_paid":{"value":3690,"currency":"USD","value_usd":3690},"fwci":3.9161,"has_fulltext":true,"cited_by_count":56,"citation_normalized_percentile":{"value":0.93692524,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":91,"max":99},"biblio":{"volume":"30","issue":"2","first_page":"103","last_page":"126"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9987000226974487,"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":0.9987000226974487,"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/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.9962000250816345,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"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/T11235","display_name":"Statistical Methods in Clinical Trials","score":0.9961000084877014,"subfield":{"id":"https://openalex.org/subfields/2613","display_name":"Statistics and Probability"},"field":{"id":"https://openalex.org/fields/26","display_name":"Mathematics"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/confidence-interval","display_name":"Confidence interval","score":0.6010606288909912},{"id":"https://openalex.org/keywords/bayesian-probability","display_name":"Bayesian probability","score":0.5462470054626465},{"id":"https://openalex.org/keywords/moment","display_name":"Moment (physics)","score":0.5287648439407349},{"id":"https://openalex.org/keywords/series","display_name":"Series (stratigraphy)","score":0.5050182938575745},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5044699907302856},{"id":"https://openalex.org/keywords/statistics","display_name":"Statistics","score":0.4736313223838806},{"id":"https://openalex.org/keywords/error-bar","display_name":"Error bar","score":0.4591815173625946},{"id":"https://openalex.org/keywords/perspective","display_name":"Perspective (graphical)","score":0.43633797764778137},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.40435516834259033},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.3637755513191223},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.24220123887062073}],"concepts":[{"id":"https://openalex.org/C44249647","wikidata":"https://www.wikidata.org/wiki/Q208498","display_name":"Confidence interval","level":2,"score":0.6010606288909912},{"id":"https://openalex.org/C107673813","wikidata":"https://www.wikidata.org/wiki/Q812534","display_name":"Bayesian probability","level":2,"score":0.5462470054626465},{"id":"https://openalex.org/C179254644","wikidata":"https://www.wikidata.org/wiki/Q13222844","display_name":"Moment (physics)","level":2,"score":0.5287648439407349},{"id":"https://openalex.org/C143724316","wikidata":"https://www.wikidata.org/wiki/Q312468","display_name":"Series (stratigraphy)","level":2,"score":0.5050182938575745},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5044699907302856},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.4736313223838806},{"id":"https://openalex.org/C170797541","wikidata":"https://www.wikidata.org/wiki/Q452399","display_name":"Error bar","level":2,"score":0.4591815173625946},{"id":"https://openalex.org/C12713177","wikidata":"https://www.wikidata.org/wiki/Q1900281","display_name":"Perspective (graphical)","level":2,"score":0.43633797764778137},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.40435516834259033},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.3637755513191223},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.24220123887062073},{"id":"https://openalex.org/C74650414","wikidata":"https://www.wikidata.org/wiki/Q11397","display_name":"Classical mechanics","level":1,"score":0.0},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.0},{"id":"https://openalex.org/C151730666","wikidata":"https://www.wikidata.org/wiki/Q7205","display_name":"Paleontology","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001499","descriptor_name":"Bayes Theorem","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D001499","descriptor_name":"Bayes Theorem","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D001499","descriptor_name":"Bayes Theorem","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008962","descriptor_name":"Models, Theoretical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008962","descriptor_name":"Models, Theoretical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008962","descriptor_name":"Models, Theoretical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000706","qualifier_name":"statistics & numerical data","is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000706","qualifier_name":"statistics & numerical data","is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000706","qualifier_name":"statistics & numerical data","is_major_topic":false}],"locations_count":3,"locations":[{"id":"doi:10.1007/s10822-016-9904-5","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s10822-016-9904-5","pdf_url":"https://link.springer.com/content/pdf/10.1007/s10822-016-9904-5.pdf","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},{"id":"pmid:26942422","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/26942422","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},{"id":"pmh:oai:europepmc.org:3796132","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/4796392","pdf_url":null,"source":{"id":"https://openalex.org/S4306400806","display_name":"Europe PMC (PubMed Central)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1303153112","host_organization_name":"European Bioinformatics Institute","host_organization_lineage":["https://openalex.org/I1303153112"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1007/s10822-016-9904-5","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s10822-016-9904-5","pdf_url":"https://link.springer.com/content/pdf/10.1007/s10822-016-9904-5.pdf","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2291927426.pdf","grobid_xml":"https://content.openalex.org/works/W2291927426.grobid-xml"},"referenced_works_count":38,"referenced_works":["https://openalex.org/W39572901","https://openalex.org/W1571975558","https://openalex.org/W1585339076","https://openalex.org/W1966359789","https://openalex.org/W1970588407","https://openalex.org/W1986214614","https://openalex.org/W1996908140","https://openalex.org/W1998166222","https://openalex.org/W2015907087","https://openalex.org/W2031648200","https://openalex.org/W2046586101","https://openalex.org/W2049835150","https://openalex.org/W2062541368","https://openalex.org/W2070797577","https://openalex.org/W2074466695","https://openalex.org/W2079849867","https://openalex.org/W2081951886","https://openalex.org/W2107031757","https://openalex.org/W2107570767","https://openalex.org/W2110065044","https://openalex.org/W2115012618","https://openalex.org/W2121044470","https://openalex.org/W2122686681","https://openalex.org/W2143834603","https://openalex.org/W2144707864","https://openalex.org/W2157825442","https://openalex.org/W2166600059","https://openalex.org/W2292609460","https://openalex.org/W2318802957","https://openalex.org/W2327949992","https://openalex.org/W2328176404","https://openalex.org/W2413573154","https://openalex.org/W2606759007","https://openalex.org/W2802241598","https://openalex.org/W4205110562","https://openalex.org/W4247236552","https://openalex.org/W4300870773","https://openalex.org/W4388251328"],"related_works":["https://openalex.org/W1919101720","https://openalex.org/W4390822878","https://openalex.org/W96888382","https://openalex.org/W2041308758","https://openalex.org/W4386126592","https://openalex.org/W2951907088","https://openalex.org/W4237434372","https://openalex.org/W1976730198","https://openalex.org/W2787593906","https://openalex.org/W4306992822"],"abstract_inverted_index":{"The":[0],"calculation":[1],"of":[2,7,20,25,28,45,62,115,121,154],"error":[3],"bars":[4],"for":[5,23,40,91,124],"quantities":[6],"interest":[8],"in":[9,13,34,55,76,78],"computational":[10,49],"chemistry":[11],"comes":[12],"two":[14,46,125],"forms:":[15],"(1)":[16],"Determining":[17],"the":[18,26,36,60,101],"confidence":[19,142],"a":[21,29,52,145],"prediction,":[22],"instance":[24,41],"property":[27],"molecule;":[30],"(2)":[31],"Assessing":[32],"uncertainty":[33],"measuring":[35],"difference":[37],"between":[38,42],"properties,":[39],"performance":[43],"metrics":[44,95],"or":[47,126,133],"more":[48,127],"approaches.":[50],"While":[51],"former":[53],"paper":[54,66],"this":[56,64],"series":[57],"concentrated":[58],"on":[59,68],"first":[61],"these,":[63],"second":[65],"focuses":[67],"comparison,":[69],"i.e.":[70],"how":[71],"do":[72],"we":[73],"calculate":[74],"differences":[75],"methods":[77,128],"an":[79],"accurate":[80],"and":[81,103,118,123,141],"statistically":[82],"valid":[83],"manner.":[84],"Described":[85],"within":[86],"are":[87,113,148],"classical":[88],"statistical":[89],"approaches":[90],"comparing":[92],"widely":[93],"used":[94],"such":[96],"as":[97,107,109],"enrichment,":[98],"area":[99],"under":[100],"curve":[102],"Pearson's":[104],"product-moment":[105],"coefficient,":[106],"well":[108],"generic":[110],"measures.":[111],"These":[112],"considered":[114],"over":[116],"single":[117],"multiple":[119],"sets":[120],"data":[122],"that":[129],"evince":[130],"either":[131],"independent":[132],"correlated":[134],"behavior.":[135],"General":[136],"issues":[137],"concerning":[138],"significance":[139],"testing":[140],"limits":[143],"from":[144],"Bayesian":[146],"perspective":[147],"discussed,":[149],"along":[150],"with":[151],"size-of-effect":[152],"aspects":[153],"evaluation.":[155]},"counts_by_year":[{"year":2026,"cited_by_count":4},{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":9},{"year":2023,"cited_by_count":5},{"year":2022,"cited_by_count":6},{"year":2021,"cited_by_count":7},{"year":2020,"cited_by_count":10},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":5},{"year":2017,"cited_by_count":2},{"year":2016,"cited_by_count":3},{"year":2015,"cited_by_count":2}],"updated_date":"2026-07-31T08:31:51.225901","created_date":"2025-10-10T00:00:00"}