{"id":"https://openalex.org/W1539947917","doi":"https://doi.org/10.1023/a:1008040323669","title":"Empirical scoring functions. II. The testing of an empirical scoring function for the prediction of ligand-receptor binding affinities and the use of Bayesian regression to improve the quality of the model","display_name":"Empirical scoring functions. II. The testing of an empirical scoring function for the prediction of ligand-receptor binding affinities and the use of Bayesian regression to improve the quality of the model","publication_year":1998,"publication_date":"1998-09-01","ids":{"openalex":"https://openalex.org/W1539947917","doi":"https://doi.org/10.1023/a:1008040323669","mag":"1539947917","pmid":"https://pubmed.ncbi.nlm.nih.gov/9834910"},"language":"en","primary_location":{"id":"doi:10.1023/a:1008040323669","is_oa":false,"landing_page_url":"https://doi.org/10.1023/a:1008040323669","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/A5087508864","display_name":"Christopher W. Murray","orcid":"https://orcid.org/0000-0003-3733-0700"},"institutions":[{"id":"https://openalex.org/I4210103439","display_name":"East Cheshire NHS Trust","ror":"https://ror.org/01j64ar73","country_code":"GB","type":"healthcare","lineage":["https://openalex.org/I4210103439"]},{"id":"https://openalex.org/I4210130393","display_name":"Proteus (United Kingdom)","ror":"https://ror.org/02q6wz850","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210130393"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Christopher W. Murray","raw_affiliation_strings":["Proteus Molecular Design Ltd., Macclesfield, Cheshire, U.K","Proteus Molecular Design Ltd., Macclesfield, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Proteus Molecular Design Ltd., Macclesfield, Cheshire, U.K","institution_ids":["https://openalex.org/I4210103439"]},{"raw_affiliation_string":"Proteus Molecular Design Ltd., Macclesfield, U.K","institution_ids":["https://openalex.org/I4210130393"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5112329499","display_name":"T.R. Auton","orcid":null},"institutions":[{"id":"https://openalex.org/I4210130393","display_name":"Proteus (United Kingdom)","ror":"https://ror.org/02q6wz850","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210130393"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Timothy R. Auton","raw_affiliation_strings":["Proteus Molecular Design Ltd., Beechfield House, Lyme Green Business Park, Macclesfield, Cheshire, SK11 0JL, U.K","Proteus Molecular Design Ltd., Macclesfield, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Proteus Molecular Design Ltd., Beechfield House, Lyme Green Business Park, Macclesfield, Cheshire, SK11 0JL, U.K","institution_ids":[]},{"raw_affiliation_string":"Proteus Molecular Design Ltd., Macclesfield, U.K","institution_ids":["https://openalex.org/I4210130393"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5106631984","display_name":"Matthew Eldridge","orcid":"https://orcid.org/0000-0002-5799-8911"},"institutions":[{"id":"https://openalex.org/I4210130393","display_name":"Proteus (United Kingdom)","ror":"https://ror.org/02q6wz850","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210130393"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Matthew D. Eldridge","raw_affiliation_strings":["Proteus Molecular Design Ltd., Beechfield House, Lyme Green Business Park, Macclesfield, Cheshire, SK11 0JL, U.K","Proteus Molecular Design Ltd., Macclesfield, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Proteus Molecular Design Ltd., Beechfield House, Lyme Green Business Park, Macclesfield, Cheshire, SK11 0JL, U.K","institution_ids":[]},{"raw_affiliation_string":"Proteus Molecular Design Ltd., Macclesfield, U.K","institution_ids":["https://openalex.org/I4210130393"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":null,"fwci":8.6742,"has_fulltext":false,"cited_by_count":137,"citation_normalized_percentile":{"value":0.98217546,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"12","issue":"5","first_page":"503","last_page":"519"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998000264167786,"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":0.9998000264167786,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9613000154495239,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11178","display_name":"Receptor Mechanisms and Signaling","score":0.9442999958992004,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/predictability","display_name":"Predictability","score":0.678104043006897},{"id":"https://openalex.org/keywords/bayesian-probability","display_name":"Bayesian probability","score":0.6324916481971741},{"id":"https://openalex.org/keywords/robustness","display_name":"Robustness (evolution)","score":0.6057648658752441},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5899357795715332},{"id":"https://openalex.org/keywords/function","display_name":"Function (biology)","score":0.5286096930503845},{"id":"https://openalex.org/keywords/regression","display_name":"Regression","score":0.5255429148674011},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.462665319442749},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.456205815076828},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.4345313608646393},{"id":"https://openalex.org/keywords/regression-analysis","display_name":"Regression analysis","score":0.42113539576530457},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.38536134362220764},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.25834953784942627},{"id":"https://openalex.org/keywords/statistics","display_name":"Statistics","score":0.2340732216835022}],"concepts":[{"id":"https://openalex.org/C197640229","wikidata":"https://www.wikidata.org/wiki/Q2534066","display_name":"Predictability","level":2,"score":0.678104043006897},{"id":"https://openalex.org/C107673813","wikidata":"https://www.wikidata.org/wiki/Q812534","display_name":"Bayesian probability","level":2,"score":0.6324916481971741},{"id":"https://openalex.org/C63479239","wikidata":"https://www.wikidata.org/wiki/Q7353546","display_name":"Robustness (evolution)","level":3,"score":0.6057648658752441},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5899357795715332},{"id":"https://openalex.org/C14036430","wikidata":"https://www.wikidata.org/wiki/Q3736076","display_name":"Function (biology)","level":2,"score":0.5286096930503845},{"id":"https://openalex.org/C83546350","wikidata":"https://www.wikidata.org/wiki/Q1139051","display_name":"Regression","level":2,"score":0.5255429148674011},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.462665319442749},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.456205815076828},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.4345313608646393},{"id":"https://openalex.org/C152877465","wikidata":"https://www.wikidata.org/wiki/Q208042","display_name":"Regression analysis","level":2,"score":0.42113539576530457},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.38536134362220764},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.25834953784942627},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.2340732216835022},{"id":"https://openalex.org/C78458016","wikidata":"https://www.wikidata.org/wiki/Q840400","display_name":"Evolutionary biology","level":1,"score":0.0},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","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/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.0}],"mesh":[{"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":"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":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011956","descriptor_name":"Receptors, Cell Surface","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011956","descriptor_name":"Receptors, Cell Surface","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011956","descriptor_name":"Receptors, Cell Surface","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D012044","descriptor_name":"Regression Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012044","descriptor_name":"Regression Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012044","descriptor_name":"Regression Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012697","descriptor_name":"Serine Endopeptidases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012697","descriptor_name":"Serine Endopeptidases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012697","descriptor_name":"Serine Endopeptidases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1023/a:1008040323669","is_oa":false,"landing_page_url":"https://doi.org/10.1023/a:1008040323669","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:9834910","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/9834910","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":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":15,"referenced_works":["https://openalex.org/W1538085527","https://openalex.org/W1573009101","https://openalex.org/W1605578858","https://openalex.org/W1656114533","https://openalex.org/W1663611914","https://openalex.org/W1903998371","https://openalex.org/W1969130197","https://openalex.org/W1988111902","https://openalex.org/W2007953805","https://openalex.org/W2022261649","https://openalex.org/W2040912042","https://openalex.org/W2051993924","https://openalex.org/W2092002806","https://openalex.org/W2134289054","https://openalex.org/W4251139957"],"related_works":["https://openalex.org/W4289356671","https://openalex.org/W2389155397","https://openalex.org/W2165884543","https://openalex.org/W2312753042","https://openalex.org/W3186837933","https://openalex.org/W1969346022","https://openalex.org/W2368989808","https://openalex.org/W2034959125","https://openalex.org/W2355687852","https://openalex.org/W3174513558"],"abstract_inverted_index":null,"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":6},{"year":2023,"cited_by_count":4},{"year":2022,"cited_by_count":4},{"year":2021,"cited_by_count":4},{"year":2020,"cited_by_count":4},{"year":2019,"cited_by_count":5},{"year":2018,"cited_by_count":7},{"year":2017,"cited_by_count":4},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":4},{"year":2014,"cited_by_count":3},{"year":2013,"cited_by_count":3},{"year":2012,"cited_by_count":4}],"updated_date":"2026-06-19T17:40:00.097472","created_date":"2025-10-10T00:00:00"}
