{"id":"https://openalex.org/W4404124675","doi":"https://doi.org/10.1021/acs.jcim.4c01309","title":"Transformer-Decoder GPT Models for Generating Virtual Screening Libraries of HMG-Coenzyme A Reductase Inhibitors: Effects of Temperature, Prompt Length, and Transfer-Learning Strategies","display_name":"Transformer-Decoder GPT Models for Generating Virtual Screening Libraries of HMG-Coenzyme A Reductase Inhibitors: Effects of Temperature, Prompt Length, and Transfer-Learning Strategies","publication_year":2024,"publication_date":"2024-11-07","ids":{"openalex":"https://openalex.org/W4404124675","doi":"https://doi.org/10.1021/acs.jcim.4c01309","pmid":"https://pubmed.ncbi.nlm.nih.gov/39509180"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.4c01309","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c01309","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.4c01309?ref=article_openPDF","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.4c01309?ref=article_openPDF","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5060844984","display_name":"Mauricio Cafiero","orcid":"https://orcid.org/0000-0002-4895-1783"},"institutions":[{"id":"https://openalex.org/I71052956","display_name":"University of Reading","ror":"https://ror.org/05v62cm79","country_code":"GB","type":"education","lineage":["https://openalex.org/I71052956"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"Mauricio Cafiero","raw_affiliation_strings":["School of Chemistry, Food and Pharmacy, University of Reading, Reading RG6 6AD, U.K"],"raw_orcid":"https://orcid.org/0000-0002-4895-1783","affiliations":[{"raw_affiliation_string":"School of Chemistry, Food and Pharmacy, University of Reading, Reading RG6 6AD, U.K","institution_ids":["https://openalex.org/I71052956"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5060844984"],"corresponding_institution_ids":["https://openalex.org/I71052956"],"apc_list":null,"apc_paid":null,"fwci":1.4411,"has_fulltext":true,"cited_by_count":5,"citation_normalized_percentile":{"value":0.84154261,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":94,"max":98},"biblio":{"volume":"64","issue":"22","first_page":"8464","last_page":"8480"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9994999766349792,"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":0.9994999766349792,"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":0.9599000215530396,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.9498999714851379,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.753817617893219},{"id":"https://openalex.org/keywords/hmg-coa-reductase","display_name":"HMG-CoA reductase","score":0.6193395256996155},{"id":"https://openalex.org/keywords/transformer","display_name":"Transformer","score":0.6158238649368286},{"id":"https://openalex.org/keywords/reductase","display_name":"Reductase","score":0.5940783023834229},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5093427896499634},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.467515766620636},{"id":"https://openalex.org/keywords/coenzyme-a","display_name":"Coenzyme A","score":0.44339895248413086},{"id":"https://openalex.org/keywords/combinatorial-chemistry","display_name":"Combinatorial chemistry","score":0.3597491383552551},{"id":"https://openalex.org/keywords/pharmacology","display_name":"Pharmacology","score":0.328677773475647},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.32845181226730347},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.3114413619041443},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.2434290051460266},{"id":"https://openalex.org/keywords/engineering","display_name":"Engineering","score":0.21969908475875854},{"id":"https://openalex.org/keywords/electrical-engineering","display_name":"Electrical engineering","score":0.16521266102790833},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.1511532962322235}],"concepts":[{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.753817617893219},{"id":"https://openalex.org/C104950815","wikidata":"https://www.wikidata.org/wiki/Q415607","display_name":"HMG-CoA reductase","level":4,"score":0.6193395256996155},{"id":"https://openalex.org/C66322947","wikidata":"https://www.wikidata.org/wiki/Q11658","display_name":"Transformer","level":3,"score":0.6158238649368286},{"id":"https://openalex.org/C134651460","wikidata":"https://www.wikidata.org/wiki/Q3100717","display_name":"Reductase","level":3,"score":0.5940783023834229},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5093427896499634},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.467515766620636},{"id":"https://openalex.org/C2779123261","wikidata":"https://www.wikidata.org/wiki/Q407635","display_name":"Coenzyme A","level":4,"score":0.44339895248413086},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.3597491383552551},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.328677773475647},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.32845181226730347},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.3114413619041443},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.2434290051460266},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.21969908475875854},{"id":"https://openalex.org/C119599485","wikidata":"https://www.wikidata.org/wiki/Q43035","display_name":"Electrical engineering","level":1,"score":0.16521266102790833},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.1511532962322235},{"id":"https://openalex.org/C165801399","wikidata":"https://www.wikidata.org/wiki/Q25428","display_name":"Voltage","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","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":"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":"D006903","descriptor_name":"Hydroxymethylglutaryl CoA Reductases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D006903","descriptor_name":"Hydroxymethylglutaryl CoA Reductases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D006903","descriptor_name":"Hydroxymethylglutaryl CoA Reductases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D006903","descriptor_name":"Hydroxymethylglutaryl CoA Reductases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D006903","descriptor_name":"Hydroxymethylglutaryl CoA Reductases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D006903","descriptor_name":"Hydroxymethylglutaryl CoA Reductases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D006903","descriptor_name":"Hydroxymethylglutaryl CoA Reductases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D006903","descriptor_name":"Hydroxymethylglutaryl CoA Reductases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D006903","descriptor_name":"Hydroxymethylglutaryl CoA Reductases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D006903","descriptor_name":"Hydroxymethylglutaryl CoA Reductases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D013696","descriptor_name":"Temperature","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D013696","descriptor_name":"Temperature","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D013696","descriptor_name":"Temperature","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D013696","descriptor_name":"Temperature","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D013696","descriptor_name":"Temperature","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D014584","descriptor_name":"User-Computer Interface","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014584","descriptor_name":"User-Computer Interface","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014584","descriptor_name":"User-Computer Interface","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014584","descriptor_name":"User-Computer Interface","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014584","descriptor_name":"User-Computer Interface","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019161","descriptor_name":"Hydroxymethylglutaryl-CoA Reductase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D019161","descriptor_name":"Hydroxymethylglutaryl-CoA Reductase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D019161","descriptor_name":"Hydroxymethylglutaryl-CoA Reductase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D019161","descriptor_name":"Hydroxymethylglutaryl-CoA Reductase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D019161","descriptor_name":"Hydroxymethylglutaryl-CoA Reductase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D019161","descriptor_name":"Hydroxymethylglutaryl-CoA Reductase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D019161","descriptor_name":"Hydroxymethylglutaryl-CoA Reductase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D019161","descriptor_name":"Hydroxymethylglutaryl-CoA Reductase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D019161","descriptor_name":"Hydroxymethylglutaryl-CoA Reductase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D019161","descriptor_name":"Hydroxymethylglutaryl-CoA Reductase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":4,"locations":[{"id":"doi:10.1021/acs.jcim.4c01309","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c01309","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.4c01309?ref=article_openPDF","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:39509180","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/39509180","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:centaur.reading.ac.uk:119218","is_oa":true,"landing_page_url":"https://centaur.reading.ac.uk/119218/3/R2_Statin_GPT_Cafiero_2024.pdf","pdf_url":"https://centaur.reading.ac.uk/119218/11/cafiero-2024-transformer-decoder-gpt-models-for-generating-virtual-screening-libraries-of-hmg-coenzyme-a-reductase.pdf","source":{"id":"https://openalex.org/S4306402273","display_name":"CentAUR (University of Reading)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I71052956","host_organization_name":"University of Reading","host_organization_lineage":["https://openalex.org/I71052956"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Article"},{"id":"pmh:oai:pubmedcentral.nih.gov:11600504","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/11600504","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC11600504/pdf/ci4c01309.pdf","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":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Chem Inf Model","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1021/acs.jcim.4c01309","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c01309","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.4c01309?ref=article_openPDF","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/G8402492538","display_name":null,"funder_award_id":"E21-9051333819","funder_id":"https://openalex.org/F4320320251","funder_display_name":"Royal Society of Chemistry"}],"funders":[{"id":"https://openalex.org/F4320320251","display_name":"Royal Society of Chemistry","ror":"https://ror.org/025sbr097"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4404124675.pdf","grobid_xml":"https://content.openalex.org/works/W4404124675.grobid-xml"},"referenced_works_count":26,"referenced_works":["https://openalex.org/W1757990252","https://openalex.org/W1968319881","https://openalex.org/W1985745311","https://openalex.org/W1988037271","https://openalex.org/W2034549041","https://openalex.org/W2068876977","https://openalex.org/W2105782572","https://openalex.org/W2114326383","https://openalex.org/W2134967712","https://openalex.org/W2151697120","https://openalex.org/W2160592148","https://openalex.org/W2412446857","https://openalex.org/W2791355014","https://openalex.org/W3187705223","https://openalex.org/W3208515103","https://openalex.org/W3209056694","https://openalex.org/W4200200013","https://openalex.org/W4253793552","https://openalex.org/W4281875807","https://openalex.org/W4292779060","https://openalex.org/W4310565848","https://openalex.org/W4322422874","https://openalex.org/W4324026004","https://openalex.org/W4384662648","https://openalex.org/W4385245566","https://openalex.org/W4399410307"],"related_works":["https://openalex.org/W2067396129","https://openalex.org/W168269829","https://openalex.org/W2044724235","https://openalex.org/W154137340","https://openalex.org/W1982623307","https://openalex.org/W1994371180","https://openalex.org/W600857019","https://openalex.org/W2009516407","https://openalex.org/W2107841008","https://openalex.org/W1594331771"],"abstract_inverted_index":{"Attention-based":[0],"decoder":[1],"models":[2,22,148],"were":[3,23,76,99,180],"used":[4,57],"to":[5,34,64,89,136],"generate":[6],"libraries":[7,75,98],"of":[8,38,47,55,84,131,177],"novel":[9],"inhibitors":[10],"for":[11,58,69],"the":[12,31,36,66,91,158,163,188,192],"HMG-Coenzyme":[13],"A":[14],"reductase":[15],"(HMGCR)":[16],"enzyme.":[17],"These":[18],"deep":[19],"neural":[20,111],"network":[21,112],"pretrained":[24],"on":[25,115],"previously":[26],"synthesized":[27],"drug-like":[28],"molecules":[29,49,179],"from":[30,122],"ZINC15":[32],"database":[33],"learn":[35],"syntax":[37],"SMILES":[39],"strings":[40],"and":[41,60,82,133,153,162,173,196],"then":[42],"fine-tuned":[43],"with":[44,79,149,170,187],"a":[45,109,127,150],"set":[46],"\u223c1000":[48],"that":[50,143],"inhibit":[51],"HMGCR.":[52],"The":[53,96],"number":[54],"layers":[56],"pretraining":[59],"fine-tuning":[61],"was":[62,141],"varied":[63],"find":[65,90],"optimal":[67],"balance":[68],"robust":[70,160],"library":[71],"generation.":[72],"Virtual":[73],"screening":[74],"also":[77],"generated":[78,178],"different":[80],"temperatures":[81],"numbers":[83],"input":[85],"tokens":[86],"(prompt":[87],"length)":[88],"most":[92,159],"desirable":[93],"molecular":[94],"properties.":[95],"resulting":[97],"screened":[100],"against":[101],"several":[102],"criteria,":[103],"including":[104],"IC50":[105,118,165,194],"values":[106,166,195],"predicted":[107],"by":[108,184],"dense":[110],"(DNN)":[113],"trained":[114],"experimental":[116],"HMGCR":[117,138],"values,":[119],"docking":[120,171,198],"scores":[121,172],"AutoDock":[123],"Vina":[124],"(via":[125],"Dockstring),":[126],"calculated":[128],"quantitative":[129],"estimate":[130],"druglikeness,":[132],"Tanimoto":[134],"similarity":[135],"known":[137],"inhibitors.":[139],"It":[140],"found":[142],"50/50":[144],"or":[145],"25/75%":[146],"pretrained/fine-tuned":[147],"nonzero":[151],"temperature":[152],"shorter":[154],"prompt":[155],"lengths":[156],"produced":[157],"libraries,":[161],"DNN-predicted":[164],"had":[167],"good":[168],"correlation":[169],"statin":[174],"similarity.":[175],"42%":[176],"classified":[181],"as":[182],"statin-like":[183],"k-means":[185],"clustering,":[186],"rosuvastatin-like":[189],"group":[190],"having":[191],"lowest":[193,197],"scores.":[199]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":4}],"updated_date":"2026-06-15T08:34:33.830935","created_date":"2025-10-10T00:00:00"}