{"id":"https://openalex.org/W2982229714","doi":"https://doi.org/10.1021/acs.jcim.9b00601","title":"Evaluation of Force-Field Calculations of Lattice Energies on a Large Public Dataset, Assessment of Pharmaceutical Relevance, and Comparison to Density Functional Theory","display_name":"Evaluation of Force-Field Calculations of Lattice Energies on a Large Public Dataset, Assessment of Pharmaceutical Relevance, and Comparison to Density Functional Theory","publication_year":2019,"publication_date":"2019-10-22","ids":{"openalex":"https://openalex.org/W2982229714","doi":"https://doi.org/10.1021/acs.jcim.9b00601","mag":"2982229714","pmid":"https://pubmed.ncbi.nlm.nih.gov/31638394"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.9b00601","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.9b00601","pdf_url":null,"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://doi.org/10.1021/acs.jcim.9b00601","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5044075715","display_name":"Richard Marchese Robinson","orcid":"https://orcid.org/0000-0001-7648-8645"},"institutions":[{"id":"https://openalex.org/I130828816","display_name":"University of Leeds","ror":"https://ror.org/024mrxd33","country_code":"GB","type":"education","lineage":["https://openalex.org/I130828816"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Richard L. Marchese Robinson","raw_affiliation_strings":["Centre for Digital Design of Drug Products, School of Chemical and Process Engineering, University of Leeds, Leeds LS2 9JT, United Kingdom"],"raw_orcid":"https://orcid.org/0000-0001-7648-8645","affiliations":[{"raw_affiliation_string":"Centre for Digital Design of Drug Products, School of Chemical and Process Engineering, University of Leeds, Leeds LS2 9JT, United Kingdom","institution_ids":["https://openalex.org/I130828816"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5021684461","display_name":"Dawn Geatches","orcid":"https://orcid.org/0000-0002-2195-1169"},"institutions":[{"id":"https://openalex.org/I162524378","display_name":"Science and Technology Facilities Council","ror":"https://ror.org/057g20z61","country_code":"GB","type":"government","lineage":["https://openalex.org/I162524378","https://openalex.org/I4210087105"]},{"id":"https://openalex.org/I2802015276","display_name":"Daresbury Laboratory","ror":"https://ror.org/0089bg420","country_code":"GB","type":"facility","lineage":["https://openalex.org/I162524378","https://openalex.org/I2802015276","https://openalex.org/I4210087105"]},{"id":"https://openalex.org/I4210102012","display_name":"Sci-Tech Daresbury","ror":"https://ror.org/015ff4823","country_code":"GB","type":"facility","lineage":["https://openalex.org/I4210102012"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"Dawn Geatches","raw_affiliation_strings":["Science and Technology Facilities Council, Daresbury Laboratory, Sci-Tech Daresbury, Warrington WA4 4AD, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Science and Technology Facilities Council, Daresbury Laboratory, Sci-Tech Daresbury, Warrington WA4 4AD, United Kingdom","institution_ids":["https://openalex.org/I162524378","https://openalex.org/I2802015276","https://openalex.org/I4210102012"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5071162200","display_name":"Chris Morris","orcid":"https://orcid.org/0000-0002-9533-5684"},"institutions":[{"id":"https://openalex.org/I162524378","display_name":"Science and Technology Facilities Council","ror":"https://ror.org/057g20z61","country_code":"GB","type":"government","lineage":["https://openalex.org/I162524378","https://openalex.org/I4210087105"]},{"id":"https://openalex.org/I2802015276","display_name":"Daresbury Laboratory","ror":"https://ror.org/0089bg420","country_code":"GB","type":"facility","lineage":["https://openalex.org/I162524378","https://openalex.org/I2802015276","https://openalex.org/I4210087105"]},{"id":"https://openalex.org/I4210102012","display_name":"Sci-Tech Daresbury","ror":"https://ror.org/015ff4823","country_code":"GB","type":"facility","lineage":["https://openalex.org/I4210102012"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Chris Morris","raw_affiliation_strings":["Science and Technology Facilities Council, Daresbury Laboratory, Sci-Tech Daresbury, Warrington WA4 4AD, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Science and Technology Facilities Council, Daresbury Laboratory, Sci-Tech Daresbury, Warrington WA4 4AD, United Kingdom","institution_ids":["https://openalex.org/I162524378","https://openalex.org/I2802015276","https://openalex.org/I4210102012"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5066899314","display_name":"R. Mackenzie","orcid":"https://orcid.org/0000-0002-7647-5075"},"institutions":[{"id":"https://openalex.org/I162524378","display_name":"Science and Technology Facilities Council","ror":"https://ror.org/057g20z61","country_code":"GB","type":"government","lineage":["https://openalex.org/I162524378","https://openalex.org/I4210087105"]},{"id":"https://openalex.org/I2802015276","display_name":"Daresbury Laboratory","ror":"https://ror.org/0089bg420","country_code":"GB","type":"facility","lineage":["https://openalex.org/I162524378","https://openalex.org/I2802015276","https://openalex.org/I4210087105"]},{"id":"https://openalex.org/I4210102012","display_name":"Sci-Tech Daresbury","ror":"https://ror.org/015ff4823","country_code":"GB","type":"facility","lineage":["https://openalex.org/I4210102012"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Rebecca Mackenzie","raw_affiliation_strings":["Science and Technology Facilities Council, Daresbury Laboratory, Sci-Tech Daresbury, Warrington WA4 4AD, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Science and Technology Facilities Council, Daresbury Laboratory, Sci-Tech Daresbury, Warrington WA4 4AD, United Kingdom","institution_ids":["https://openalex.org/I162524378","https://openalex.org/I2802015276","https://openalex.org/I4210102012"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5048772224","display_name":"Andrew G. P. Maloney","orcid":"https://orcid.org/0000-0002-2578-9293"},"institutions":[{"id":"https://openalex.org/I4210098980","display_name":"Cambridge Crystallographic Data Centre","ror":"https://ror.org/00zbfm828","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210098980"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Andrew G. P. Maloney","raw_affiliation_strings":["Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, United Kingdom"],"raw_orcid":"https://orcid.org/0000-0002-2578-9293","affiliations":[{"raw_affiliation_string":"Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, United Kingdom","institution_ids":["https://openalex.org/I4210098980"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5089636051","display_name":"Kevin J. Roberts","orcid":null},"institutions":[{"id":"https://openalex.org/I130828816","display_name":"University of Leeds","ror":"https://ror.org/024mrxd33","country_code":"GB","type":"education","lineage":["https://openalex.org/I130828816"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Kevin J. Roberts","raw_affiliation_strings":["Centre for Digital Design of Drug Products, School of Chemical and Process Engineering, University of Leeds, Leeds LS2 9JT, United Kingdom"],"raw_orcid":"https://orcid.org/0000-0002-1070-7435","affiliations":[{"raw_affiliation_string":"Centre for Digital Design of Drug Products, School of Chemical and Process Engineering, University of Leeds, Leeds LS2 9JT, United Kingdom","institution_ids":["https://openalex.org/I130828816"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5024768475","display_name":"Alexandru A. Moldovan","orcid":"https://orcid.org/0000-0003-2776-3879"},"institutions":[{"id":"https://openalex.org/I130828816","display_name":"University of Leeds","ror":"https://ror.org/024mrxd33","country_code":"GB","type":"education","lineage":["https://openalex.org/I130828816"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Alexandru Moldovan","raw_affiliation_strings":["Centre for Digital Design of Drug Products, School of Chemical and Process Engineering, University of Leeds, Leeds LS2 9JT, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Centre for Digital Design of Drug Products, School of Chemical and Process Engineering, University of Leeds, Leeds LS2 9JT, United Kingdom","institution_ids":["https://openalex.org/I130828816"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5007470719","display_name":"Ernest H. H. Chow","orcid":null},"institutions":[{"id":"https://openalex.org/I189718659","display_name":"Pfizer (United Kingdom)","ror":"https://ror.org/04x4v8p40","country_code":"GB","type":"company","lineage":["https://openalex.org/I180857899","https://openalex.org/I189718659"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Ernest Chow","raw_affiliation_strings":["Pfizer Worldwide R&D, Ramsgate Road, Sandwich CT13 9NJ, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Pfizer Worldwide R&D, Ramsgate Road, Sandwich CT13 9NJ, United Kingdom","institution_ids":["https://openalex.org/I189718659"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5063833934","display_name":"Klimentina Pencheva","orcid":null},"institutions":[{"id":"https://openalex.org/I189718659","display_name":"Pfizer (United Kingdom)","ror":"https://ror.org/04x4v8p40","country_code":"GB","type":"company","lineage":["https://openalex.org/I180857899","https://openalex.org/I189718659"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Klimentina Pencheva","raw_affiliation_strings":["Pfizer Worldwide R&D, Ramsgate Road, Sandwich CT13 9NJ, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Pfizer Worldwide R&D, Ramsgate Road, Sandwich CT13 9NJ, United Kingdom","institution_ids":["https://openalex.org/I189718659"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5057901276","display_name":"Dinesh Ramesh Mirpuri Vatvani","orcid":"https://orcid.org/0000-0002-8847-6729"},"institutions":[{"id":"https://openalex.org/I4210098980","display_name":"Cambridge Crystallographic Data Centre","ror":"https://ror.org/00zbfm828","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210098980"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Dinesh Ramesh Mirpuri Vatvani","raw_affiliation_strings":["Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, United Kingdom","institution_ids":["https://openalex.org/I4210098980"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":10,"corresponding_author_ids":["https://openalex.org/A5021684461"],"corresponding_institution_ids":["https://openalex.org/I162524378","https://openalex.org/I2802015276","https://openalex.org/I4210102012"],"apc_list":null,"apc_paid":null,"fwci":3.0325,"has_fulltext":false,"cited_by_count":43,"citation_normalized_percentile":{"value":0.92383174,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":96,"max":100},"biblio":{"volume":"59","issue":"11","first_page":"4778","last_page":"4792"},"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":0.9876000285148621,"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/T13013","display_name":"Free Radicals and Antioxidants","score":0.987500011920929,"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/force-field","display_name":"Force field (fiction)","score":0.701885461807251},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.6471508145332336},{"id":"https://openalex.org/keywords/relevance","display_name":"Relevance (law)","score":0.6446835398674011},{"id":"https://openalex.org/keywords/lattice","display_name":"Lattice (music)","score":0.5459526777267456},{"id":"https://openalex.org/keywords/field","display_name":"Field (mathematics)","score":0.43150487542152405},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.3920472264289856},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.38476473093032837},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.3331868052482605},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.3093021512031555},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.2538498342037201},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.22679755091667175},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.20298346877098083},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.18737810850143433},{"id":"https://openalex.org/keywords/political-science","display_name":"Political science","score":0.11869660019874573}],"concepts":[{"id":"https://openalex.org/C10803110","wikidata":"https://www.wikidata.org/wiki/Q1341441","display_name":"Force field (fiction)","level":2,"score":0.701885461807251},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.6471508145332336},{"id":"https://openalex.org/C158154518","wikidata":"https://www.wikidata.org/wiki/Q7310970","display_name":"Relevance (law)","level":2,"score":0.6446835398674011},{"id":"https://openalex.org/C2781204021","wikidata":"https://www.wikidata.org/wiki/Q6497091","display_name":"Lattice (music)","level":2,"score":0.5459526777267456},{"id":"https://openalex.org/C9652623","wikidata":"https://www.wikidata.org/wiki/Q190109","display_name":"Field (mathematics)","level":2,"score":0.43150487542152405},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.3920472264289856},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.38476473093032837},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.3331868052482605},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3093021512031555},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.2538498342037201},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.22679755091667175},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.20298346877098083},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.18737810850143433},{"id":"https://openalex.org/C17744445","wikidata":"https://www.wikidata.org/wiki/Q36442","display_name":"Political science","level":0,"score":0.11869660019874573},{"id":"https://openalex.org/C24890656","wikidata":"https://www.wikidata.org/wiki/Q82811","display_name":"Acoustics","level":1,"score":0.0},{"id":"https://openalex.org/C199539241","wikidata":"https://www.wikidata.org/wiki/Q7748","display_name":"Law","level":1,"score":0.0},{"id":"https://openalex.org/C202444582","wikidata":"https://www.wikidata.org/wiki/Q837863","display_name":"Pure mathematics","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000077318","descriptor_name":"Density Functional Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000077318","descriptor_name":"Density Functional Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000077318","descriptor_name":"Density Functional Theory","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":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003460","descriptor_name":"Crystallization","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003460","descriptor_name":"Crystallization","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003460","descriptor_name":"Crystallization","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","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":"D009930","descriptor_name":"Organic Chemicals","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D009930","descriptor_name":"Organic Chemicals","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D009930","descriptor_name":"Organic Chemicals","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062313","descriptor_name":"Databases, Pharmaceutical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062313","descriptor_name":"Databases, Pharmaceutical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062313","descriptor_name":"Databases, Pharmaceutical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":4,"locations":[{"id":"doi:10.1021/acs.jcim.9b00601","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.9b00601","pdf_url":null,"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:31638394","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/31638394","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:eprints.whiterose.ac.uk:152581","is_oa":false,"landing_page_url":null,"pdf_url":null,"source":{"id":"https://openalex.org/S4306400854","display_name":"White Rose Research Online (University of Leeds, The University of Sheffield, University of York)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I2800616092","host_organization_name":"White Rose University Consortium","host_organization_lineage":["https://openalex.org/I2800616092"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":"","raw_type":"Article"},{"id":"pmh:oai:purl.org/net/epubs:work/44711655","is_oa":false,"landing_page_url":"http://purl.org/net/epubs/work/44711655","pdf_url":null,"source":{"id":"https://openalex.org/S4306400600","display_name":"ePubs (Science and Technology Facilities Council, Research Councils UK)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I162524378","host_organization_name":"Science and Technology Facilities Council","host_organization_lineage":["https://openalex.org/I162524378"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1021/acs.jcim.9b00601","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.9b00601","pdf_url":null,"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":[{"score":0.47999998927116394,"display_name":"Affordable and clean energy","id":"https://metadata.un.org/sdg/7"}],"awards":[{"id":"https://openalex.org/G2056175436","display_name":"EPSRC Centre for Doctoral Training in Complex Particulate Products and Processes","funder_award_id":"EP/L015285/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"}],"funders":[{"id":"https://openalex.org/F4320332759","display_name":"Pfizer UK","ror":"https://ror.org/04x4v8p40"},{"id":"https://openalex.org/F4320334627","display_name":"Engineering and Physical Sciences Research Council","ror":"https://ror.org/0439y7842"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":79,"referenced_works":["https://openalex.org/W1504770578","https://openalex.org/W1558067684","https://openalex.org/W1856039966","https://openalex.org/W1964357740","https://openalex.org/W1966699724","https://openalex.org/W1967154747","https://openalex.org/W1972363204","https://openalex.org/W1972954236","https://openalex.org/W1981368803","https://openalex.org/W1982555311","https://openalex.org/W1985544347","https://openalex.org/W1993720747","https://openalex.org/W1995430217","https://openalex.org/W2001676859","https://openalex.org/W2008230458","https://openalex.org/W2009313526","https://openalex.org/W2020534103","https://openalex.org/W2024541462","https://openalex.org/W2025302478","https://openalex.org/W2026386051","https://openalex.org/W2026912788","https://openalex.org/W2030513674","https://openalex.org/W2030971064","https://openalex.org/W2030976617","https://openalex.org/W2034549041","https://openalex.org/W2037403898","https://openalex.org/W2054089869","https://openalex.org/W2054224099","https://openalex.org/W2055800653","https://openalex.org/W2057302806","https://openalex.org/W2059885388","https://openalex.org/W2073277935","https://openalex.org/W2076250827","https://openalex.org/W2085758254","https://openalex.org/W2085822586","https://openalex.org/W2089164505","https://openalex.org/W2091654157","https://openalex.org/W2092157292","https://openalex.org/W2095881084","https://openalex.org/W2100816704","https://openalex.org/W2108995755","https://openalex.org/W2109591817","https://openalex.org/W2111624983","https://openalex.org/W2128326201","https://openalex.org/W2156731927","https://openalex.org/W2159752439","https://openalex.org/W2169527365","https://openalex.org/W2170146596","https://openalex.org/W2230728100","https://openalex.org/W2255718996","https://openalex.org/W2294467502","https://openalex.org/W2300061772","https://openalex.org/W2315527902","https://openalex.org/W2319902168","https://openalex.org/W2324384987","https://openalex.org/W2325050042","https://openalex.org/W2397622277","https://openalex.org/W2482115826","https://openalex.org/W2495531244","https://openalex.org/W2534401543","https://openalex.org/W2549923062","https://openalex.org/W2589450238","https://openalex.org/W2592620213","https://openalex.org/W2604259403","https://openalex.org/W2608561457","https://openalex.org/W2736738129","https://openalex.org/W2737027915","https://openalex.org/W2738184477","https://openalex.org/W2739398060","https://openalex.org/W2771888471","https://openalex.org/W2786265915","https://openalex.org/W2800154269","https://openalex.org/W2808927092","https://openalex.org/W2884221671","https://openalex.org/W2888892120","https://openalex.org/W2949218240","https://openalex.org/W2972775397","https://openalex.org/W3102994515","https://openalex.org/W6893641568"],"related_works":["https://openalex.org/W2085384747","https://openalex.org/W2088166309","https://openalex.org/W1891216533","https://openalex.org/W4312133475","https://openalex.org/W4238976562","https://openalex.org/W2276587472","https://openalex.org/W2615795876","https://openalex.org/W2049612369","https://openalex.org/W2587744446","https://openalex.org/W2321366725"],"abstract_inverted_index":{"'":[0],"less":[1,216],"than":[2,190,217],"or":[3,131,152,191,212,218],"equal":[4,192,219],"to":[5,8,73,84,144,166,193,208,220,227,291,339,365,374,425,430],"one),":[6],"corresponding":[7],"a":[9,47,116,295,354,454,463],"wide":[10],"variety":[11],"of":[12,31,78,100,109,128,162,231,262,303,329,348,357,456],"force-fields":[13],"(DREIDING,":[14],"Universal,":[15],"CVFF,":[16],"PCFF,":[17],"COMPASS,":[18],"COMPASSII),":[19],"optimization":[20],"routines,":[21],"and":[22,92,105,146,274,414,469],"other":[23,431,457],"variations,":[24],"which":[25,52,65,345],"could":[26,311,470],"be":[27,186,228,312],"implemented":[28],"as":[29,223,440],"part":[30],"an":[32,243,316],"automated":[33,201],"workflow":[34,202],"using":[35,46,179],"the":[36,120,139,149,154,163,175,180,196,200,209,232,276,283,304,346,389,438],"industry":[37],"standard":[38,296],"Materials":[39],"Studio":[40],"software.":[41],"All":[42],"calculations":[43,127,381,386],"were":[44,70,206],"validated":[45],"large":[48],"new":[49],"dataset":[50,58,164,461],"(SUB-BIG),":[51],"we":[53],"make":[54],"publicly":[55],"available.":[56],"This":[57,136],"comprises":[59],"public":[60,91],"domain":[61],"sublimation":[62],"data,":[63],"from":[64,289],"estimated":[66,284],"experimental":[67,285,349],"lattice":[68,125,176,286,432],"energies":[69,177,287],"derived,":[71],"linked":[72],"235":[74],"molecular":[75,134],"crystals.":[76,135],"Analysis":[77],"pharmaceutical":[79,111,168,340],"relevance":[80,341],"was":[81,138,147,351,372,451],"performed":[82],"according":[83,165,338,364],"two":[85],"distinct":[86],"methods":[87],"based":[88,118,442],"upon":[89,443],"(A)":[90,103],"(B)":[93,106],"proprietary":[94],"data.":[95],"These":[96,385],"identified":[97,172],"overlapping":[98],"subsets":[99],"SUB-BIG":[101,267,359,460],"comprising":[102],"172":[104],"63":[107],"crystals,":[108],"putative":[110,167],"relevance,":[112],"respectively.":[113],"We":[114],"recommend":[115],"protocol":[117,137,183,306,371,392,429,450,472],"on":[119,307,332],"COMPASSII":[121],"force":[122],"field":[123],"for":[124,344,465],"energy":[126,433],"general":[129],"organic":[130],"pharmaceutically":[132,308,362],"relevant":[133,309,363],"most":[140],"highly":[141],"ranked":[142],"prior":[143],"subsetting":[145,161],"either":[148,185],"top":[150,155],"ranking":[151],"amongst":[153],"15":[156,395],"protocols":[157,413,435],"(top":[158],"5%)":[159],"following":[160,336],"relevance.":[169],"Further":[170],"analysis":[171],"scenarios":[173],"where":[174],"calculated":[178],"recommended":[181,233,305,369,390,428],"force-field":[182,234,370,391],"should":[184,417],"disregarded":[187],"(values":[188,215],"greater":[189],"zero":[194],"and/or":[195],"messages":[197],"generated":[198],"by":[199,453],"indicate":[203],"extraneous":[204],"atoms":[205],"added":[207],"unit":[210],"cell)":[211],"treated":[213],"cautiously":[214],"-249":[221],"kJ/mol),":[222,404],"they":[224],"are":[225],"likely":[226],"inaccurate.":[229],"Application":[230],"protocol,":[235],"coupled":[236],"with":[237,294,315],"these":[238,280,466],"heuristic":[239],"filtering":[240,277,337],"criteria,":[241],"achieved":[242],"root":[244],"mean-squared":[245],"error":[246],"(RMSE)":[247],"around":[248,255,298,318,322,394,402],"17":[249,358],"kJ/mol":[250,320],"(mean":[251],"absolute":[252],"deviation":[253,297],"(MAD)":[254],"11":[256],"kJ/mol,":[257,293,324],"Spearman's":[258,325],"rank":[259,326],"correlation":[260,327],"coefficient":[261,328],"0.88)":[263],"across":[264],"all":[265],"226":[266,281],"structures":[268,334],"retained":[269,335],"after":[270],"removing":[271],"calculation":[272,434],"failures":[273],"applying":[275],"criteria.":[278],"Across":[279],"structures,":[282],"ranged":[288],"-60":[290],"-269":[292],"29":[299],"kJ/mol.":[300],"The":[301,459],"performance":[302],"crystals":[310],"somewhat":[313],"reduced,":[314],"RMSE":[317],"20":[319],"(MAD":[321],"13":[323],"0.76)":[330],"obtained":[331],"62":[333],"method":[342,366],"B,":[343,367],"distribution":[347],"values":[350],"similar.":[352],"For":[353],"diverse":[355],"set":[356],"entries,":[360],"deemed":[361],"this":[368,449],"compared":[373],"dispersion":[375],"corrected":[376],"density":[377],"functional":[378],"theory":[379],"(DFT)":[380],"(PBE":[382],"+":[383,399],"TS).":[384],"suggest":[387],"that":[388],"(RMSE":[393,401],"kJ/mol)":[396],"outperforms":[397],"PBE":[398],"TS":[400],"37":[403],"although":[405],"it":[406],"may":[407],"not":[408],"outperform":[409],"more":[410],"sophisticated":[411],"DFT":[412],"future":[415,467],"studies":[416,468],"investigate":[418],"this.":[419],"Finally,":[420],"further":[421],"work":[422],"is":[423],"required":[424],"compare":[426],"our":[427],"reported":[436,445],"in":[437],"literature,":[439],"comparisons":[441],"previously":[444],"smaller":[446],"datasets":[447],"indicated":[448],"outperformed":[452],"number":[455],"methods.":[458],"provides":[462],"basis":[464],"support":[471],"refinement.":[473]},"counts_by_year":[{"year":2026,"cited_by_count":7},{"year":2025,"cited_by_count":7},{"year":2024,"cited_by_count":8},{"year":2023,"cited_by_count":6},{"year":2022,"cited_by_count":6},{"year":2021,"cited_by_count":6},{"year":2020,"cited_by_count":3}],"updated_date":"2026-06-03T09:05:47.796612","created_date":"2025-10-10T00:00:00"}