{"id":"https://openalex.org/W4308653706","doi":"https://doi.org/10.1021/acs.jcim.2c01153","title":"Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization at Scale","display_name":"Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization at Scale","publication_year":2022,"publication_date":"2022-11-09","ids":{"openalex":"https://openalex.org/W4308653706","doi":"https://doi.org/10.1021/acs.jcim.2c01153","pmid":"https://pubmed.ncbi.nlm.nih.gov/36351167"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.2c01153","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.2c01153","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.2c01153","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.2c01153","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5032426146","display_name":"Joshua T. Horton","orcid":"https://orcid.org/0000-0001-8694-7200"},"institutions":[{"id":"https://openalex.org/I84884186","display_name":"Newcastle University","ror":"https://ror.org/01kj2bm70","country_code":"GB","type":"education","lineage":["https://openalex.org/I84884186"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Joshua T. Horton","raw_affiliation_strings":["School of Natural and Environmental Sciences, Newcastle University, Newcastle upon TyneNE1 7RU, United Kingdom"],"raw_orcid":"https://orcid.org/0000-0001-8694-7200","affiliations":[{"raw_affiliation_string":"School of Natural and Environmental Sciences, Newcastle University, Newcastle upon TyneNE1 7RU, United Kingdom","institution_ids":["https://openalex.org/I84884186"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5087796197","display_name":"Simon Boothroyd","orcid":"https://orcid.org/0000-0002-3456-1872"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Simon Boothroyd","raw_affiliation_strings":["Boothroyd Scientific Consulting Ltd., 71-75 Shelton Street, LondonWC2H 9JQ, Greater London, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Boothroyd Scientific Consulting Ltd., 71-75 Shelton Street, LondonWC2H 9JQ, Greater London, United Kingdom","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101752315","display_name":"Jeffrey Wagner","orcid":"https://orcid.org/0000-0001-6448-0873"},"institutions":[{"id":"https://openalex.org/I40695006","display_name":"Open Geospatial Consortium","ror":"https://ror.org/00fsdxs93","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I40695006"]},{"id":"https://openalex.org/I4400573198","display_name":"Open Molecular Software Foundation","ror":"https://ror.org/02en65a92","country_code":null,"type":"nonprofit","lineage":["https://openalex.org/I4400573198"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Jeffrey Wagner","raw_affiliation_strings":["The Open Force Field Initiative, Open Molecular Software Foundation, Davis, California95616, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"The Open Force Field Initiative, Open Molecular Software Foundation, Davis, California95616, United States","institution_ids":["https://openalex.org/I40695006","https://openalex.org/I4400573198"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5002015705","display_name":"Joshua A. Mitchell","orcid":"https://orcid.org/0000-0002-8246-5113"},"institutions":[{"id":"https://openalex.org/I40695006","display_name":"Open Geospatial Consortium","ror":"https://ror.org/00fsdxs93","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I40695006"]},{"id":"https://openalex.org/I4400573198","display_name":"Open Molecular Software Foundation","ror":"https://ror.org/02en65a92","country_code":null,"type":"nonprofit","lineage":["https://openalex.org/I4400573198"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Joshua A. Mitchell","raw_affiliation_strings":["The Open Force Field Initiative, Open Molecular Software Foundation, Davis, California95616, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"The Open Force Field Initiative, Open Molecular Software Foundation, Davis, California95616, United States","institution_ids":["https://openalex.org/I40695006","https://openalex.org/I4400573198"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5005560506","display_name":"Trevor Gokey","orcid":"https://orcid.org/0000-0001-7856-1156"},"institutions":[{"id":"https://openalex.org/I204250578","display_name":"University of California, Irvine","ror":"https://ror.org/04gyf1771","country_code":"US","type":"education","lineage":["https://openalex.org/I204250578"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Trevor Gokey","raw_affiliation_strings":["Department of Chemistry, University of California, Irvine, California92697, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of California, Irvine, California92697, United States","institution_ids":["https://openalex.org/I204250578"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5039860950","display_name":"David Dotson","orcid":"https://orcid.org/0000-0001-5879-2942"},"institutions":[{"id":"https://openalex.org/I40695006","display_name":"Open Geospatial Consortium","ror":"https://ror.org/00fsdxs93","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I40695006"]},{"id":"https://openalex.org/I4400573198","display_name":"Open Molecular Software Foundation","ror":"https://ror.org/02en65a92","country_code":null,"type":"nonprofit","lineage":["https://openalex.org/I4400573198"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"David L. Dotson","raw_affiliation_strings":["The Open Force Field Initiative, Open Molecular Software Foundation, Davis, California95616, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"The Open Force Field Initiative, Open Molecular Software Foundation, Davis, California95616, United States","institution_ids":["https://openalex.org/I40695006","https://openalex.org/I4400573198"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5073937728","display_name":"Pavan Kumar Behara","orcid":"https://orcid.org/0000-0001-6583-2148"},"institutions":[{"id":"https://openalex.org/I204250578","display_name":"University of California, Irvine","ror":"https://ror.org/04gyf1771","country_code":"US","type":"education","lineage":["https://openalex.org/I204250578"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Pavan Kumar Behara","raw_affiliation_strings":["Department of Pharmaceutical Sciences, University of California, Irvine, California92697, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Sciences, University of California, Irvine, California92697, United States","institution_ids":["https://openalex.org/I204250578"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5040786040","display_name":"Venkata Krishnan Ramaswamy","orcid":"https://orcid.org/0000-0002-5804-8483"},"institutions":[{"id":"https://openalex.org/I4210122246","display_name":"Cresset (United Kingdom)","ror":"https://ror.org/02qfkfg14","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210122246"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Venkata Krishnan Ramaswamy","raw_affiliation_strings":["Cresset, New Cambridge House, Bassingbourn Road, LitlingtonSG8 0SS, Cambridgeshire, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Cresset, New Cambridge House, Bassingbourn Road, LitlingtonSG8 0SS, Cambridgeshire, United Kingdom","institution_ids":["https://openalex.org/I4210122246"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5053579338","display_name":"Mark Mackey","orcid":"https://orcid.org/0000-0001-5131-7583"},"institutions":[{"id":"https://openalex.org/I4210122246","display_name":"Cresset (United Kingdom)","ror":"https://ror.org/02qfkfg14","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210122246"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Mark Mackey","raw_affiliation_strings":["Cresset, New Cambridge House, Bassingbourn Road, LitlingtonSG8 0SS, Cambridgeshire, United Kingdom"],"raw_orcid":"https://orcid.org/0000-0001-5131-7583","affiliations":[{"raw_affiliation_string":"Cresset, New Cambridge House, Bassingbourn Road, LitlingtonSG8 0SS, Cambridgeshire, United Kingdom","institution_ids":["https://openalex.org/I4210122246"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5083925073","display_name":"John D. Chodera","orcid":"https://orcid.org/0000-0003-0542-119X"},"institutions":[{"id":"https://openalex.org/I1334819555","display_name":"Memorial Sloan Kettering Cancer Center","ror":"https://ror.org/02yrq0923","country_code":"US","type":"healthcare","lineage":["https://openalex.org/I1334819555"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"John D. Chodera","raw_affiliation_strings":["Computational & Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, New York10065, United States"],"raw_orcid":"https://orcid.org/0000-0003-0542-119X","affiliations":[{"raw_affiliation_string":"Computational & Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, New York10065, United States","institution_ids":["https://openalex.org/I1334819555"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5035172720","display_name":"Jamshed Anwar","orcid":"https://orcid.org/0000-0003-1721-0330"},"institutions":[{"id":"https://openalex.org/I67415387","display_name":"Lancaster University","ror":"https://ror.org/04f2nsd36","country_code":"GB","type":"education","lineage":["https://openalex.org/I67415387"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Jamshed Anwar","raw_affiliation_strings":["Department of Chemistry, Lancaster University, LancasterLA1 4YW, United Kingdom"],"raw_orcid":"https://orcid.org/0000-0003-1721-0330","affiliations":[{"raw_affiliation_string":"Department of Chemistry, Lancaster University, LancasterLA1 4YW, United Kingdom","institution_ids":["https://openalex.org/I67415387"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5007496868","display_name":"David L. Mobley","orcid":"https://orcid.org/0000-0002-1083-5533"},"institutions":[{"id":"https://openalex.org/I204250578","display_name":"University of California, Irvine","ror":"https://ror.org/04gyf1771","country_code":"US","type":"education","lineage":["https://openalex.org/I204250578"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"David L. Mobley","raw_affiliation_strings":["Department of Chemistry, University of California, Irvine, California92697, United States","Department of Pharmaceutical Sciences, University of California, Irvine, California92697, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of California, Irvine, California92697, United States","institution_ids":["https://openalex.org/I204250578"]},{"raw_affiliation_string":"Department of Pharmaceutical Sciences, University of California, Irvine, California92697, United States","institution_ids":["https://openalex.org/I204250578"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5003390204","display_name":"Daniel J. Cole","orcid":"https://orcid.org/0000-0003-2933-0719"},"institutions":[{"id":"https://openalex.org/I84884186","display_name":"Newcastle University","ror":"https://ror.org/01kj2bm70","country_code":"GB","type":"education","lineage":["https://openalex.org/I84884186"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"Daniel J. Cole","raw_affiliation_strings":["School of Natural and Environmental Sciences, Newcastle University, Newcastle upon TyneNE1 7RU, United Kingdom"],"raw_orcid":"https://orcid.org/0000-0003-2933-0719","affiliations":[{"raw_affiliation_string":"School of Natural and Environmental Sciences, Newcastle University, Newcastle upon TyneNE1 7RU, United Kingdom","institution_ids":["https://openalex.org/I84884186"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":13,"corresponding_author_ids":["https://openalex.org/A5003390204"],"corresponding_institution_ids":["https://openalex.org/I84884186"],"apc_list":null,"apc_paid":null,"fwci":16.9094,"has_fulltext":false,"cited_by_count":59,"citation_normalized_percentile":{"value":0.99189329,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":94,"max":100},"biblio":{"volume":"62","issue":"22","first_page":"5622","last_page":"5633"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10260","display_name":"Software Engineering Research","score":0.9979000091552734,"subfield":{"id":"https://openalex.org/subfields/1710","display_name":"Information Systems"},"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/T10260","display_name":"Software Engineering Research","score":0.9979000091552734,"subfield":{"id":"https://openalex.org/subfields/1710","display_name":"Information Systems"},"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":0.9847000241279602,"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/T10743","display_name":"Software Testing and Debugging Techniques","score":0.947700023651123,"subfield":{"id":"https://openalex.org/subfields/1712","display_name":"Software"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/bespoke","display_name":"Bespoke","score":0.9405490756034851},{"id":"https://openalex.org/keywords/parametrization","display_name":"Parametrization (atmospheric modeling)","score":0.6446791887283325},{"id":"https://openalex.org/keywords/force-field","display_name":"Force field (fiction)","score":0.610618531703949},{"id":"https://openalex.org/keywords/torsion","display_name":"Torsion (gastropod)","score":0.6094524264335632},{"id":"https://openalex.org/keywords/scale","display_name":"Scale (ratio)","score":0.522623598575592},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4251110553741455},{"id":"https://openalex.org/keywords/scale-model","display_name":"Scale model","score":0.42111143469810486},{"id":"https://openalex.org/keywords/engineering","display_name":"Engineering","score":0.2353007197380066},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.23239096999168396},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.1595962941646576},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.11333850026130676},{"id":"https://openalex.org/keywords/aerospace-engineering","display_name":"Aerospace engineering","score":0.10891571640968323},{"id":"https://openalex.org/keywords/business","display_name":"Business","score":0.08318924903869629},{"id":"https://openalex.org/keywords/anatomy","display_name":"Anatomy","score":0.08132416009902954}],"concepts":[{"id":"https://openalex.org/C44210515","wikidata":"https://www.wikidata.org/wiki/Q16968978","display_name":"Bespoke","level":2,"score":0.9405490756034851},{"id":"https://openalex.org/C202887219","wikidata":"https://www.wikidata.org/wiki/Q3895221","display_name":"Parametrization (atmospheric modeling)","level":3,"score":0.6446791887283325},{"id":"https://openalex.org/C10803110","wikidata":"https://www.wikidata.org/wiki/Q1341441","display_name":"Force field (fiction)","level":2,"score":0.610618531703949},{"id":"https://openalex.org/C77461463","wikidata":"https://www.wikidata.org/wiki/Q7827201","display_name":"Torsion (gastropod)","level":2,"score":0.6094524264335632},{"id":"https://openalex.org/C2778755073","wikidata":"https://www.wikidata.org/wiki/Q10858537","display_name":"Scale (ratio)","level":2,"score":0.522623598575592},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4251110553741455},{"id":"https://openalex.org/C152588345","wikidata":"https://www.wikidata.org/wiki/Q6498959","display_name":"Scale model","level":2,"score":0.42111143469810486},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.2353007197380066},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.23239096999168396},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.1595962941646576},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.11333850026130676},{"id":"https://openalex.org/C146978453","wikidata":"https://www.wikidata.org/wiki/Q3798668","display_name":"Aerospace engineering","level":1,"score":0.10891571640968323},{"id":"https://openalex.org/C144133560","wikidata":"https://www.wikidata.org/wiki/Q4830453","display_name":"Business","level":0,"score":0.08318924903869629},{"id":"https://openalex.org/C105702510","wikidata":"https://www.wikidata.org/wiki/Q514","display_name":"Anatomy","level":1,"score":0.08132416009902954},{"id":"https://openalex.org/C74902906","wikidata":"https://www.wikidata.org/wiki/Q1190858","display_name":"Radiative transfer","level":2,"score":0.0},{"id":"https://openalex.org/C112698675","wikidata":"https://www.wikidata.org/wiki/Q37038","display_name":"Advertising","level":1,"score":0.0},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0}],"mesh":[{"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":"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":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019277","descriptor_name":"Entropy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019277","descriptor_name":"Entropy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019277","descriptor_name":"Entropy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":4,"locations":[{"id":"doi:10.1021/acs.jcim.2c01153","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.2c01153","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.2c01153","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:36351167","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/36351167","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:9709916","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/9709916","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"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":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"J Chem Inf Model","raw_type":"Text"},{"id":"pmh:oai:escholarship.org:ark:/13030/qt1s0235vp","is_oa":true,"landing_page_url":"https://escholarship.org/uc/item/1s0235vp","pdf_url":null,"source":{"id":"https://openalex.org/S4306400115","display_name":"eScholarship (California Digital Library)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I2801248553","host_organization_name":"California Digital Library","host_organization_lineage":["https://openalex.org/I2801248553"],"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":"Journal of Chemical Information and Modeling, vol 62, iss 22","raw_type":"article"}],"best_oa_location":{"id":"doi:10.1021/acs.jcim.2c01153","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.2c01153","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.2c01153","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/G2710676938","display_name":"Northern Intensive Computing Environment","funder_award_id":"EP/T022167/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G4292559726","display_name":null,"funder_award_id":"MR/T019654/1","funder_id":"https://openalex.org/F4320314731","funder_display_name":"UK Research and Innovation"},{"id":"https://openalex.org/G572072543","display_name":null,"funder_award_id":"R01GM132386","funder_id":"https://openalex.org/F4320332161","funder_display_name":"National Institutes of Health"}],"funders":[{"id":"https://openalex.org/F4320314731","display_name":"UK Research and Innovation","ror":"https://ror.org/001aqnf71"},{"id":"https://openalex.org/F4320332161","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88"},{"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/W4308653706.pdf","grobid_xml":"https://content.openalex.org/works/W4308653706.grobid-xml"},"referenced_works_count":53,"referenced_works":["https://openalex.org/W1508604947","https://openalex.org/W1975147762","https://openalex.org/W2039035988","https://openalex.org/W2039588355","https://openalex.org/W2053727620","https://openalex.org/W2078374001","https://openalex.org/W2092157292","https://openalex.org/W2096747776","https://openalex.org/W2139447954","https://openalex.org/W2143981217","https://openalex.org/W2150789776","https://openalex.org/W2154670681","https://openalex.org/W2222589778","https://openalex.org/W2412387777","https://openalex.org/W2541404351","https://openalex.org/W2589236205","https://openalex.org/W2613477619","https://openalex.org/W2772606519","https://openalex.org/W2789652998","https://openalex.org/W2791904540","https://openalex.org/W2898021236","https://openalex.org/W2902391313","https://openalex.org/W2902556395","https://openalex.org/W2912818999","https://openalex.org/W2914938805","https://openalex.org/W2962729078","https://openalex.org/W2990010612","https://openalex.org/W3024385728","https://openalex.org/W3034390843","https://openalex.org/W3037545945","https://openalex.org/W3046236723","https://openalex.org/W3048565185","https://openalex.org/W3054319032","https://openalex.org/W3082649560","https://openalex.org/W3082704494","https://openalex.org/W3098396065","https://openalex.org/W3109230444","https://openalex.org/W3113094018","https://openalex.org/W3135320558","https://openalex.org/W3136779761","https://openalex.org/W3138127219","https://openalex.org/W3169991384","https://openalex.org/W3182915053","https://openalex.org/W3200391459","https://openalex.org/W3205036549","https://openalex.org/W3208412650","https://openalex.org/W3209567127","https://openalex.org/W3215353166","https://openalex.org/W4210756221","https://openalex.org/W4220704333","https://openalex.org/W4284709266","https://openalex.org/W4297914802","https://openalex.org/W6969090507"],"related_works":["https://openalex.org/W2181465263","https://openalex.org/W3093969907","https://openalex.org/W3202725889","https://openalex.org/W2232750048","https://openalex.org/W2212726445","https://openalex.org/W4244794230","https://openalex.org/W4389712339","https://openalex.org/W2806540758","https://openalex.org/W2494533090","https://openalex.org/W3082526343"],"abstract_inverted_index":{").":[0]},"counts_by_year":[{"year":2026,"cited_by_count":6},{"year":2025,"cited_by_count":20},{"year":2024,"cited_by_count":15},{"year":2023,"cited_by_count":16},{"year":2022,"cited_by_count":2}],"updated_date":"2026-04-28T14:05:53.105641","created_date":"2025-10-10T00:00:00"}