{"id":"https://openalex.org/W4378192282","doi":"https://doi.org/10.1021/acs.jcim.3c00276","title":"Fragment Merging Using a Graph Database Samples Different Catalogue Space than Similarity Search","display_name":"Fragment Merging Using a Graph Database Samples Different Catalogue Space than Similarity Search","publication_year":2023,"publication_date":"2023-05-25","ids":{"openalex":"https://openalex.org/W4378192282","doi":"https://doi.org/10.1021/acs.jcim.3c00276","pmid":"https://pubmed.ncbi.nlm.nih.gov/37229647"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.3c00276","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c00276","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.3c00276","source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"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 Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.3c00276","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5016570393","display_name":"Stephanie Wills","orcid":"https://orcid.org/0000-0003-4536-1910"},"institutions":[{"id":"https://openalex.org/I40120149","display_name":"University of Oxford","ror":"https://ror.org/052gg0110","country_code":"GB","type":"education","lineage":["https://openalex.org/I40120149"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Stephanie Wills","raw_affiliation_strings":["Centre for Medicines Discovery, University of Oxford, Oxford OX3 7DQ, United Kingdom","Department of Statistics, University of Oxford, Oxford OX1 3LB, United Kingdom"],"affiliations":[{"raw_affiliation_string":"Centre for Medicines Discovery, University of Oxford, Oxford OX3 7DQ, United Kingdom","institution_ids":["https://openalex.org/I40120149"]},{"raw_affiliation_string":"Department of Statistics, University of Oxford, Oxford OX1 3LB, United Kingdom","institution_ids":["https://openalex.org/I40120149"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5045797511","display_name":"Rub\u00e9n S\u00e1nchez-Garc\u00eda","orcid":"https://orcid.org/0000-0001-6156-3542"},"institutions":[{"id":"https://openalex.org/I40120149","display_name":"University of Oxford","ror":"https://ror.org/052gg0110","country_code":"GB","type":"education","lineage":["https://openalex.org/I40120149"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Ruben Sanchez-Garcia","raw_affiliation_strings":["Centre for Medicines Discovery, University of Oxford, Oxford OX3 7DQ, United Kingdom","Department of Statistics, University of Oxford, Oxford OX1 3LB, United Kingdom"],"affiliations":[{"raw_affiliation_string":"Centre for Medicines Discovery, University of Oxford, Oxford OX3 7DQ, United Kingdom","institution_ids":["https://openalex.org/I40120149"]},{"raw_affiliation_string":"Department of Statistics, University of Oxford, Oxford OX1 3LB, United Kingdom","institution_ids":["https://openalex.org/I40120149"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5046628622","display_name":"Tim Dudgeon","orcid":"https://orcid.org/0000-0001-6879-5194"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Tim Dudgeon","raw_affiliation_strings":["Informatics Matters, Ltd., Perch Coworking, Franklins House, Bicester OX26 6JU, United Kingdom"],"affiliations":[{"raw_affiliation_string":"Informatics Matters, Ltd., Perch Coworking, Franklins House, Bicester OX26 6JU, United Kingdom","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5010410590","display_name":"Stephen D. Roughley","orcid":"https://orcid.org/0000-0003-0683-5693"},"institutions":[{"id":"https://openalex.org/I4210110691","display_name":"Granta Design (United Kingdom)","ror":"https://ror.org/01x5y8335","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210110691"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Stephen D. Roughley","raw_affiliation_strings":["Vernalis (R&D) Limited, Granta Park, Great Abington, Cambridge CB21 6GB, United Kingdom"],"affiliations":[{"raw_affiliation_string":"Vernalis (R&D) Limited, Granta Park, Great Abington, Cambridge CB21 6GB, United Kingdom","institution_ids":["https://openalex.org/I4210110691"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5066005230","display_name":"Andy Merritt","orcid":null},"institutions":[{"id":"https://openalex.org/I109541847","display_name":"LifeArc","ror":"https://ror.org/01dqb0q37","country_code":"GB","type":"nonprofit","lineage":["https://openalex.org/I109541847"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Andy Merritt","raw_affiliation_strings":["LifeArc, Lynton House, 7\u221212 Tavistock Square, London WC1H 9LT, United Kingdom"],"affiliations":[{"raw_affiliation_string":"LifeArc, Lynton House, 7\u221212 Tavistock Square, London WC1H 9LT, United Kingdom","institution_ids":["https://openalex.org/I109541847"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5074334005","display_name":"Roderick E. Hubbard","orcid":"https://orcid.org/0000-0002-8233-7461"},"institutions":[{"id":"https://openalex.org/I4210110691","display_name":"Granta Design (United Kingdom)","ror":"https://ror.org/01x5y8335","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210110691"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Roderick E. Hubbard","raw_affiliation_strings":["Vernalis (R&D) Limited, Granta Park, Great Abington, Cambridge CB21 6GB, United Kingdom"],"affiliations":[{"raw_affiliation_string":"Vernalis (R&D) Limited, Granta Park, Great Abington, Cambridge CB21 6GB, United Kingdom","institution_ids":["https://openalex.org/I4210110691"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5050805316","display_name":"James Davidson","orcid":"https://orcid.org/0000-0002-8301-1607"},"institutions":[{"id":"https://openalex.org/I4210110691","display_name":"Granta Design (United Kingdom)","ror":"https://ror.org/01x5y8335","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210110691"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"James Davidson","raw_affiliation_strings":["Vernalis (R&D) Limited, Granta Park, Great Abington, Cambridge CB21 6GB, United Kingdom"],"affiliations":[{"raw_affiliation_string":"Vernalis (R&D) Limited, Granta Park, Great Abington, Cambridge CB21 6GB, United Kingdom","institution_ids":["https://openalex.org/I4210110691"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5057154281","display_name":"F. von Delft","orcid":"https://orcid.org/0000-0003-0378-0017"},"institutions":[{"id":"https://openalex.org/I24027795","display_name":"University of Johannesburg","ror":"https://ror.org/04z6c2n17","country_code":"ZA","type":"education","lineage":["https://openalex.org/I24027795"]},{"id":"https://openalex.org/I2802711169","display_name":"Diamond Light Source","ror":"https://ror.org/05etxs293","country_code":"GB","type":"facility","lineage":["https://openalex.org/I2802711169"]},{"id":"https://openalex.org/I40120149","display_name":"University of Oxford","ror":"https://ror.org/052gg0110","country_code":"GB","type":"education","lineage":["https://openalex.org/I40120149"]},{"id":"https://openalex.org/I4210092957","display_name":"Research Complex at Harwell","ror":"https://ror.org/00gqx0331","country_code":"GB","type":"facility","lineage":["https://openalex.org/I4210092957"]}],"countries":["GB","ZA"],"is_corresponding":false,"raw_author_name":"Frank von Delft","raw_affiliation_strings":["Centre for Medicines Discovery, University of Oxford, Oxford OX3 7DQ, United Kingdom","Department of Biochemistry, University of Johannesburg, Auckland Park, Johannesburg 2006, South Africa","Diamond Light Source, Didcot OX11 0DE, United Kingdom","Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot OX11 0FA, United Kingdom","Centre for Medicines Discovery, University of Oxford, Oxford OX3 7DQ, United Kingdom; Department of Biochemistry, University of Johannesburg, Auckland Park, Johannesburg 2006, South Africa; Diamond Light Source, Didcot OX11 0DE, United Kingdom; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot OX11 0FA, United Kingdom"],"affiliations":[{"raw_affiliation_string":"Centre for Medicines Discovery, University of Oxford, Oxford OX3 7DQ, United Kingdom","institution_ids":["https://openalex.org/I40120149"]},{"raw_affiliation_string":"Department of Biochemistry, University of Johannesburg, Auckland Park, Johannesburg 2006, South Africa","institution_ids":["https://openalex.org/I24027795"]},{"raw_affiliation_string":"Diamond Light Source, Didcot OX11 0DE, United Kingdom","institution_ids":["https://openalex.org/I2802711169"]},{"raw_affiliation_string":"Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot OX11 0FA, United Kingdom","institution_ids":["https://openalex.org/I4210092957"]},{"raw_affiliation_string":"Centre for Medicines Discovery, University of Oxford, Oxford OX3 7DQ, United Kingdom; Department of Biochemistry, University of Johannesburg, Auckland Park, Johannesburg 2006, South Africa; Diamond Light Source, Didcot OX11 0DE, United Kingdom; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot OX11 0FA, United Kingdom","institution_ids":["https://openalex.org/I2802711169","https://openalex.org/I24027795","https://openalex.org/I4210092957","https://openalex.org/I40120149"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5015572211","display_name":"Charlotte M. Deane","orcid":"https://orcid.org/0000-0003-1388-2252"},"institutions":[{"id":"https://openalex.org/I40120149","display_name":"University of Oxford","ror":"https://ror.org/052gg0110","country_code":"GB","type":"education","lineage":["https://openalex.org/I40120149"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"Charlotte M. Deane","raw_affiliation_strings":["Department of Statistics, University of Oxford, Oxford OX1 3LB, United Kingdom"],"affiliations":[{"raw_affiliation_string":"Department of Statistics, University of Oxford, Oxford OX1 3LB, United Kingdom","institution_ids":["https://openalex.org/I40120149"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":9,"corresponding_author_ids":["https://openalex.org/A5015572211"],"corresponding_institution_ids":["https://openalex.org/I40120149"],"apc_list":null,"apc_paid":null,"fwci":4.1291,"has_fulltext":true,"cited_by_count":21,"citation_normalized_percentile":{"value":0.95008629,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":94,"max":99},"biblio":{"volume":"63","issue":"11","first_page":"3423","last_page":"3437"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998999834060669,"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":0.9998999834060669,"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/T10252","display_name":"Microbial Natural Products and Biosynthesis","score":0.9973000288009644,"subfield":{"id":"https://openalex.org/subfields/2736","display_name":"Pharmacology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},{"id":"https://openalex.org/T11440","display_name":"Click Chemistry and Applications","score":0.9879000186920166,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/fragment","display_name":"Fragment (logic)","score":0.8020306825637817},{"id":"https://openalex.org/keywords/chemical-space","display_name":"Chemical space","score":0.6123427152633667},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5916858911514282},{"id":"https://openalex.org/keywords/similarity","display_name":"Similarity (geometry)","score":0.5650113821029663},{"id":"https://openalex.org/keywords/graph","display_name":"Graph","score":0.5049567818641663},{"id":"https://openalex.org/keywords/structural-similarity","display_name":"Structural similarity","score":0.4847542941570282},{"id":"https://openalex.org/keywords/nearest-neighbor-search","display_name":"Nearest neighbor search","score":0.48020896315574646},{"id":"https://openalex.org/keywords/ligand-efficiency","display_name":"Ligand efficiency","score":0.4529905617237091},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.4504771828651428},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.3992428779602051},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.329639732837677},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.28514736890792847},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.22226327657699585},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.20239794254302979},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.19747981429100037},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.19669434428215027},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.09960106015205383},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.0925188958644867}],"concepts":[{"id":"https://openalex.org/C2776235265","wikidata":"https://www.wikidata.org/wiki/Q18392052","display_name":"Fragment (logic)","level":2,"score":0.8020306825637817},{"id":"https://openalex.org/C99726746","wikidata":"https://www.wikidata.org/wiki/Q906396","display_name":"Chemical space","level":3,"score":0.6123427152633667},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5916858911514282},{"id":"https://openalex.org/C103278499","wikidata":"https://www.wikidata.org/wiki/Q254465","display_name":"Similarity (geometry)","level":3,"score":0.5650113821029663},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.5049567818641663},{"id":"https://openalex.org/C139489369","wikidata":"https://www.wikidata.org/wiki/Q770846","display_name":"Structural similarity","level":2,"score":0.4847542941570282},{"id":"https://openalex.org/C116738811","wikidata":"https://www.wikidata.org/wiki/Q608751","display_name":"Nearest neighbor search","level":2,"score":0.48020896315574646},{"id":"https://openalex.org/C204171352","wikidata":"https://www.wikidata.org/wiki/Q6545861","display_name":"Ligand efficiency","level":4,"score":0.4529905617237091},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.4504771828651428},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.3992428779602051},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.329639732837677},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.28514736890792847},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.22226327657699585},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.20239794254302979},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.19747981429100037},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.19669434428215027},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.09960106015205383},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0925188958644867},{"id":"https://openalex.org/C115961682","wikidata":"https://www.wikidata.org/wiki/Q860623","display_name":"Image (mathematics)","level":2,"score":0.0},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D000086382","descriptor_name":"COVID-19","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000086382","descriptor_name":"COVID-19","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000086382","descriptor_name":"COVID-19","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D003461","descriptor_name":"Crystallography","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003461","descriptor_name":"Crystallography","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003461","descriptor_name":"Crystallography","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009169","descriptor_name":"Mycobacterium tuberculosis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D009169","descriptor_name":"Mycobacterium tuberculosis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D009169","descriptor_name":"Mycobacterium tuberculosis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012189","descriptor_name":"Retrospective Studies","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012189","descriptor_name":"Retrospective Studies","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012189","descriptor_name":"Retrospective Studies","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":4,"locations":[{"id":"doi:10.1021/acs.jcim.3c00276","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c00276","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.3c00276","source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"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 Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:37229647","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/37229647","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 chemical information and modeling","raw_type":null},{"id":"pmh:oai:pubmedcentral.nih.gov:10268959","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/10268959","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC10268959/pdf/ci3c00276.pdf","source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Chem Inf Model","raw_type":"Text"},{"id":"pmh:oai:ora.ox.ac.uk:uuid:e382abb4-5584-4dc4-9b81-9dbcb7def9e2","is_oa":true,"landing_page_url":"https://ora.ox.ac.uk/objects/uuid:e382abb4-5584-4dc4-9b81-9dbcb7def9e2","pdf_url":null,"source":{"id":"https://openalex.org/S4306402636","display_name":"Oxford University Research Archive (ORA) (University of Oxford)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I40120149","host_organization_name":"University of Oxford","host_organization_lineage":["https://openalex.org/I40120149"],"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":"Symplectic Elements","raw_type":"Journal article"}],"best_oa_location":{"id":"doi:10.1021/acs.jcim.3c00276","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c00276","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.3c00276","source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"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 Chemical Information and Modeling","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G4886476515","display_name":null,"funder_award_id":"EP/S024093","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G6908532722","display_name":"EPSRC CDT in Sustainable Approaches to Biomedical Science: Responsible and Reproducible Research - SABS:R^3","funder_award_id":"EP/S024093/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G969892606","display_name":null,"funder_award_id":"M940","funder_id":"https://openalex.org/F4320320320","funder_display_name":"Rosetrees Trust"}],"funders":[{"id":"https://openalex.org/F4320313480","display_name":"LifeArc","ror":"https://ror.org/01dqb0q37"},{"id":"https://openalex.org/F4320320320","display_name":"Rosetrees Trust","ror":"https://ror.org/04e3zg361"},{"id":"https://openalex.org/F4320334627","display_name":"Engineering and Physical Sciences Research Council","ror":"https://ror.org/0439y7842"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4378192282.pdf","grobid_xml":"https://content.openalex.org/works/W4378192282.grobid-xml"},"referenced_works_count":58,"referenced_works":["https://openalex.org/W1919867164","https://openalex.org/W1976848779","https://openalex.org/W1978222579","https://openalex.org/W1984994707","https://openalex.org/W1987978627","https://openalex.org/W2023577722","https://openalex.org/W2027432915","https://openalex.org/W2046813714","https://openalex.org/W2047710091","https://openalex.org/W2050458179","https://openalex.org/W2053630950","https://openalex.org/W2085215116","https://openalex.org/W2089248273","https://openalex.org/W2092557302","https://openalex.org/W2095114466","https://openalex.org/W2096541451","https://openalex.org/W2097446729","https://openalex.org/W2105649494","https://openalex.org/W2121359315","https://openalex.org/W2135732933","https://openalex.org/W2151581834","https://openalex.org/W2165088901","https://openalex.org/W2255447708","https://openalex.org/W2294932319","https://openalex.org/W2342485871","https://openalex.org/W2409889820","https://openalex.org/W2735676114","https://openalex.org/W2767626397","https://openalex.org/W2902812092","https://openalex.org/W2913386639","https://openalex.org/W2947950688","https://openalex.org/W2975532412","https://openalex.org/W2992072991","https://openalex.org/W2992613109","https://openalex.org/W3006759222","https://openalex.org/W3011847211","https://openalex.org/W3015608194","https://openalex.org/W3023600056","https://openalex.org/W3030948478","https://openalex.org/W3044640842","https://openalex.org/W3083131546","https://openalex.org/W3142540454","https://openalex.org/W3159177617","https://openalex.org/W3167237074","https://openalex.org/W3188488999","https://openalex.org/W3196080218","https://openalex.org/W3198869316","https://openalex.org/W3207414817","https://openalex.org/W3209790821","https://openalex.org/W3214285347","https://openalex.org/W4200083444","https://openalex.org/W4224881955","https://openalex.org/W4225266560","https://openalex.org/W4248107770","https://openalex.org/W4282839869","https://openalex.org/W4290879873","https://openalex.org/W4294921043","https://openalex.org/W6600225990"],"related_works":["https://openalex.org/W2043850786","https://openalex.org/W1991703972","https://openalex.org/W2963031998","https://openalex.org/W2414693816","https://openalex.org/W2106488214","https://openalex.org/W2140011931","https://openalex.org/W2106553661","https://openalex.org/W4286214454","https://openalex.org/W1980425862","https://openalex.org/W2034722072"],"abstract_inverted_index":{"Fragment":[0,65,187],"merging":[1],"is":[2,83,146],"a":[3,24,67,72,114,199],"promising":[4],"approach":[5],"to":[6,10,40,75,85,100,150,189],"progressing":[7],"fragments":[8,22],"directly":[9],"on-scale":[11,152],"potency:":[12],"each":[13],"designed":[14],"compound":[15],"incorporates":[16],"the":[17,49,64,77,93,111,129,183,186,191],"structural":[18],"motifs":[19],"of":[20,51,92,125,138,163,185,193,198],"overlapping":[21],"in":[23,135,161],"way":[25,39,74],"that":[26,63,70,127,197],"ensures":[27],"compounds":[28,99],"recapitulate":[29,128],"multiple":[30],"high-quality":[31],"interactions.":[32],"Searching":[33],"commercial":[34],"catalogues":[35],"provides":[36,71],"one":[37],"useful":[38],"quickly":[41],"and":[42,47,109,167],"cheaply":[43],"identify":[44,122],"such":[45],"merges":[46,103,126,195],"circumvents":[48],"challenge":[50],"synthetic":[52],"accessibility,":[53],"provided":[54],"they":[55],"can":[56],"be":[57],"readily":[58],"identified.":[59,179],"Here,":[60],"we":[61],"demonstrate":[62],"Network,":[66],"graph":[68],"database":[69,94],"novel":[73],"explore":[76],"chemical":[78,139],"space":[79],"surrounding":[80],"fragment":[81,102,194],"hits,":[82],"well-suited":[84],"this":[86],"challenge.":[87],"We":[88,141],"use":[89,184],"an":[90,147],"iteration":[91],"containing":[95],">120":[96],"million":[97],"catalogue":[98,201],"find":[101],"for":[104,157],"four":[105],"crystallographic":[106],"screening":[107],"campaigns":[108],"contrast":[110],"results":[112],"with":[113,174],"traditional":[115],"fingerprint-based":[116],"similarity":[117],"search.":[118,202],"The":[119],"two":[120,158],"approaches":[121],"complementary":[123],"sets":[124],"observed":[130],"fragment-protein":[131],"interactions":[132],"but":[133],"lie":[134],"different":[136,159],"regions":[137],"space.":[140],"further":[142],"show":[143],"our":[144],"methodology":[145],"effective":[148],"route":[149],"achieving":[151],"potency":[153],"by":[154],"retrospective":[155],"analyses":[156,162],"targets;":[160],"public":[164],"COVID":[165],"Moonshot":[166],"<i>Mycobacterium":[168],"tuberculosis</i>":[169],"EthR":[170],"inhibitors,":[171],"potential":[172],"inhibitors":[173],"micromolar":[175],"IC<sub>50</sub>":[176],"values":[177],"were":[178],"This":[180],"work":[181],"demonstrates":[182],"Network":[188],"increase":[190],"yield":[192],"beyond":[196],"classical":[200]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":8},{"year":2024,"cited_by_count":9},{"year":2023,"cited_by_count":2}],"updated_date":"2026-04-10T15:06:20.359241","created_date":"2025-10-10T00:00:00"}