{"id":"https://openalex.org/W4414420511","doi":"https://doi.org/10.1186/s13321-026-01186-6","title":"ANNalog \u2014 Generation of MedChem-similar Molecules","display_name":"ANNalog \u2014 Generation of MedChem-similar Molecules","publication_year":2025,"publication_date":"2025-09-23","ids":{"openalex":"https://openalex.org/W4414420511","doi":"https://doi.org/10.1186/s13321-026-01186-6","pmid":"https://pubmed.ncbi.nlm.nih.gov/41987312"},"language":"en","primary_location":{"id":"doi:10.1186/s13321-026-01186-6","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-026-01186-6","pdf_url":null,"source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"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 Cheminformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","datacite","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://doi.org/10.1186/s13321-026-01186-6","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5076417715","display_name":"Wei Dai","orcid":null},"institutions":[{"id":"https://openalex.org/I166337079","display_name":"Queen Mary University of London","ror":"https://ror.org/026zzn846","country_code":"GB","type":"education","lineage":["https://openalex.org/I124357947","https://openalex.org/I166337079"]},{"id":"https://openalex.org/I4210110691","display_name":"Granta Design (United Kingdom)","ror":"https://ror.org/01x5y8335","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210110691"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Wei Dai","raw_affiliation_strings":["School of Physical and Chemical Sciences, Queen Mary University of London, E1 4NS, UK"],"raw_orcid":"https://orcid.org/0009-0008-8425-7458","affiliations":[{"raw_affiliation_string":"School of Physical and Chemical Sciences, Queen Mary University of London, E1 4NS, UK","institution_ids":["https://openalex.org/I166337079"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5078919568","display_name":"Jonathan D. Tyzack","orcid":"https://orcid.org/0000-0003-4827-9023"},"institutions":[{"id":"https://openalex.org/I4210110691","display_name":"Granta Design (United Kingdom)","ror":"https://ror.org/01x5y8335","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210110691"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Jonathan D Tyzack","raw_affiliation_strings":["Nxera Pharma, Steinmetz Building, Granta Park, Great Abington, Cambridge, CB21 6DG, UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Nxera Pharma, Steinmetz Building, Granta Park, Great Abington, Cambridge, CB21 6DG, UK","institution_ids":["https://openalex.org/I4210110691"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5074323443","display_name":"Arianna Fornili","orcid":"https://orcid.org/0000-0001-6554-3979"},"institutions":[{"id":"https://openalex.org/I166337079","display_name":"Queen Mary University of London","ror":"https://ror.org/026zzn846","country_code":"GB","type":"education","lineage":["https://openalex.org/I124357947","https://openalex.org/I166337079"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Arianna Fornili","raw_affiliation_strings":["School of Physical and Chemical Sciences, Queen Mary University of London, E1 4NS, UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Physical and Chemical Sciences, Queen Mary University of London, E1 4NS, UK","institution_ids":["https://openalex.org/I166337079"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5020226245","display_name":"Chris de Graaf","orcid":"https://orcid.org/0000-0002-1226-2150"},"institutions":[{"id":"https://openalex.org/I4210087988","display_name":"Rapt Therapeutics (United States)","ror":"https://ror.org/007fp9y47","country_code":"US","type":"company","lineage":["https://openalex.org/I4210087988"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Chris de Graaf","raw_affiliation_strings":["Structure Therapeutics, 601 Gateway Blvd, Suite 900, South San Francisco, CA 94080, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Structure Therapeutics, 601 Gateway Blvd, Suite 900, South San Francisco, CA 94080, USA","institution_ids":["https://openalex.org/I4210087988"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5036721569","display_name":"Noel M. O\u2019Boyle","orcid":"https://orcid.org/0000-0003-4879-2003"},"institutions":[{"id":"https://openalex.org/I1303153112","display_name":"European Bioinformatics Institute","ror":"https://ror.org/02catss52","country_code":"GB","type":"facility","lineage":["https://openalex.org/I1303153112","https://openalex.org/I4210138560"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Noel M O\u2019Boyle","raw_affiliation_strings":["EMBL\u2019s European Bioinformatics Institute (EMBL-EBI), Wellcome Genome Campus, Hinxton, Cambridgeshire, CB10 1SD, UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"EMBL\u2019s European Bioinformatics Institute (EMBL-EBI), Wellcome Genome Campus, Hinxton, Cambridgeshire, CB10 1SD, UK","institution_ids":["https://openalex.org/I1303153112"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":4,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":{"value":1290,"currency":"GBP","value_usd":1582},"apc_paid":{"value":1290,"currency":"GBP","value_usd":1582},"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.25457723,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"18","issue":"1","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9474999904632568,"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":0.9474999904632568,"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/T10911","display_name":"Chemical Synthesis and Analysis","score":0.9007999897003174,"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/scaffold","display_name":"Scaffold","score":0.6335999965667725},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.5921000242233276},{"id":"https://openalex.org/keywords/cheminformatics","display_name":"Cheminformatics","score":0.42340001463890076},{"id":"https://openalex.org/keywords/string","display_name":"String (physics)","score":0.42289999127388},{"id":"https://openalex.org/keywords/similarity","display_name":"Similarity (geometry)","score":0.4020000100135803},{"id":"https://openalex.org/keywords/small-molecule","display_name":"Small molecule","score":0.3935999870300293},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.36090001463890076},{"id":"https://openalex.org/keywords/preprocessor","display_name":"Preprocessor","score":0.3601999878883362},{"id":"https://openalex.org/keywords/chemical-space","display_name":"Chemical space","score":0.3537999987602234}],"concepts":[{"id":"https://openalex.org/C89429830","wikidata":"https://www.wikidata.org/wiki/Q735710","display_name":"Scaffold","level":2,"score":0.6335999965667725},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.5921000242233276},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.554099977016449},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.4846999943256378},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.47540000081062317},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.4625000059604645},{"id":"https://openalex.org/C68762167","wikidata":"https://www.wikidata.org/wiki/Q910164","display_name":"Cheminformatics","level":2,"score":0.42340001463890076},{"id":"https://openalex.org/C157486923","wikidata":"https://www.wikidata.org/wiki/Q1376436","display_name":"String (physics)","level":2,"score":0.42289999127388},{"id":"https://openalex.org/C103278499","wikidata":"https://www.wikidata.org/wiki/Q254465","display_name":"Similarity (geometry)","level":3,"score":0.4020000100135803},{"id":"https://openalex.org/C161624437","wikidata":"https://www.wikidata.org/wiki/Q1988322","display_name":"Small molecule","level":2,"score":0.3935999870300293},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.36550000309944153},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.36230000853538513},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.36090001463890076},{"id":"https://openalex.org/C34736171","wikidata":"https://www.wikidata.org/wiki/Q918333","display_name":"Preprocessor","level":2,"score":0.3601999878883362},{"id":"https://openalex.org/C99726746","wikidata":"https://www.wikidata.org/wiki/Q906396","display_name":"Chemical space","level":3,"score":0.3537999987602234},{"id":"https://openalex.org/C178910836","wikidata":"https://www.wikidata.org/wiki/Q2196961","display_name":"Molecular model","level":2,"score":0.35199999809265137},{"id":"https://openalex.org/C2778689049","wikidata":"https://www.wikidata.org/wiki/Q898422","display_name":"Substituent","level":2,"score":0.35190001130104065},{"id":"https://openalex.org/C2777515626","wikidata":"https://www.wikidata.org/wiki/Q496939","display_name":"Levenshtein distance","level":2,"score":0.33980000019073486},{"id":"https://openalex.org/C139489369","wikidata":"https://www.wikidata.org/wiki/Q770846","display_name":"Structural similarity","level":2,"score":0.33219999074935913},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.3319999873638153},{"id":"https://openalex.org/C98045186","wikidata":"https://www.wikidata.org/wiki/Q205663","display_name":"Process (computing)","level":2,"score":0.328900009393692},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.3212999999523163},{"id":"https://openalex.org/C179303850","wikidata":"https://www.wikidata.org/wiki/Q4300362","display_name":"Molecular recognition","level":3,"score":0.28540000319480896},{"id":"https://openalex.org/C51632099","wikidata":"https://www.wikidata.org/wiki/Q3985153","display_name":"Training set","level":2,"score":0.2842000126838684},{"id":"https://openalex.org/C2779343474","wikidata":"https://www.wikidata.org/wiki/Q3109175","display_name":"Context (archaeology)","level":2,"score":0.26350000500679016},{"id":"https://openalex.org/C56173144","wikidata":"https://www.wikidata.org/wiki/Q1539893","display_name":"Pharmacophore","level":2,"score":0.26179999113082886},{"id":"https://openalex.org/C24259465","wikidata":"https://www.wikidata.org/wiki/Q2272153","display_name":"Chemical similarity","level":3,"score":0.25780001282691956},{"id":"https://openalex.org/C114373084","wikidata":"https://www.wikidata.org/wiki/Q273499","display_name":"Chemical synthesis","level":3,"score":0.2565000057220459}],"mesh":[],"locations_count":7,"locations":[{"id":"doi:10.1186/s13321-026-01186-6","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-026-01186-6","pdf_url":null,"source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"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 Cheminformatics","raw_type":"journal-article"},{"id":"doi:10.26434/chemrxiv-2025-9c1v6","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv-2025-9c1v6","pdf_url":null,"source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},{"id":"pmid:41987312","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/41987312","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 cheminformatics","raw_type":null},{"id":"pmh:oai:doaj.org/article:3edd84578ca941f6af05ebf51571f08c","is_oa":true,"landing_page_url":"https://doaj.org/article/3edd84578ca941f6af05ebf51571f08c","pdf_url":null,"source":{"id":"https://openalex.org/S4306401280","display_name":"DOAJ (DOAJ: Directory of Open Access Journals)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-sa","license_id":"https://openalex.org/licenses/cc-by-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Cheminformatics, Vol 18, Iss 1 (2026)","raw_type":"article"},{"id":"pmh:oai:pubmedcentral.nih.gov:13126752","is_oa":true,"landing_page_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC13126752/","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":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Cheminform","raw_type":"Text"},{"id":"doi:10.6084/m9.figshare.c.8447949","is_oa":true,"landing_page_url":"https://doi.org/10.6084/m9.figshare.c.8447949","pdf_url":null,"source":{"id":"https://openalex.org/S4377196282","display_name":"Figshare","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I4210132348","host_organization_name":"Figshare (United Kingdom)","host_organization_lineage":["https://openalex.org/I4210132348"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":null,"raw_source_name":null,"raw_type":"Collection"},{"id":"doi:10.6084/m9.figshare.c.8447949.v1","is_oa":true,"landing_page_url":"https://doi.org/10.6084/m9.figshare.c.8447949.v1","pdf_url":null,"source":{"id":"https://openalex.org/S4377196282","display_name":"Figshare","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I4210132348","host_organization_name":"Figshare (United Kingdom)","host_organization_lineage":["https://openalex.org/I4210132348"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":null,"raw_source_name":null,"raw_type":"Collection"}],"best_oa_location":{"id":"doi:10.1186/s13321-026-01186-6","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-026-01186-6","pdf_url":null,"source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"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 Cheminformatics","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G4131278067","display_name":"Cheminformatics and Machine Learning approaches for GPCR Computer Aided Drug Design","funder_award_id":"BB/X511778/1","funder_id":"https://openalex.org/F4320334629","funder_display_name":"Biotechnology and Biological Sciences Research Council"}],"funders":[{"id":"https://openalex.org/F4320334629","display_name":"Biotechnology and Biological Sciences Research Council","ror":"https://ror.org/00cwqg982"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":26,"referenced_works":["https://openalex.org/W1958177677","https://openalex.org/W2027597018","https://openalex.org/W2044834685","https://openalex.org/W2067300585","https://openalex.org/W2096541451","https://openalex.org/W2204575588","https://openalex.org/W2290847742","https://openalex.org/W2441268639","https://openalex.org/W2472085920","https://openalex.org/W2529996553","https://openalex.org/W2578240541","https://openalex.org/W2587741066","https://openalex.org/W2622206241","https://openalex.org/W2763220183","https://openalex.org/W2939314313","https://openalex.org/W2989615256","https://openalex.org/W3032781902","https://openalex.org/W3102657423","https://openalex.org/W3209056694","https://openalex.org/W3209708391","https://openalex.org/W4226159083","https://openalex.org/W4252536872","https://openalex.org/W4313816476","https://openalex.org/W4320728073","https://openalex.org/W4392015344","https://openalex.org/W4401864577"],"related_works":[],"abstract_inverted_index":{"Generative":[0],"deep":[1],"learning":[2],"models":[3,236],"have":[4,261],"demonstrated":[5],"significant":[6],"potential":[7],"in":[8,59,64,85,263],"designing":[9],"drug-like":[10],"molecules.":[11],"However,":[12],"medicinal":[13,86,231,265],"chemistry":[14,87,232,266],"typically":[15],"requires":[16],"generating":[17,147],"analogues":[18,84,130],"that":[19,74,260],"combine":[20],"structural":[21],"similarity":[22,245],"with":[23],"scaffold":[24,145],"hopping,":[25,146],"which":[26],"is":[27],"the":[28,55,72,78,124,141,178,191,195,202,229,264],"replacement":[29],"of":[30,51,190,222,240],"molecular":[31],"scaffolds":[32,193],"while":[33],"retaining":[34],"biological":[35],"relevance.":[36],"To":[37],"address":[38],"this,":[39],"we":[40],"introduce":[41],"ANNalog,":[42,215],"a":[43,60,167,216],"transformer-based":[44],"sequence-to-sequence":[45],"generative":[46,217],"model":[47,120,218],"trained":[48,219,237],"on":[49,71,238],"pairs":[50,162,221,239],"molecules":[52,75,90,223,241,254],"extracted":[53],"from":[54,174,194],"same":[56,79,230],"bioactivity":[57],"assay":[58,80],"paper":[61],"as":[62,93,135,138,140],"recorded":[63],"ChEMBL33.":[65],"The":[66],"dataset":[67],"was":[68,105,115,156,181],"constructed":[69],"based":[70],"idea":[73],"tested":[76,226],"within":[77,228],"can":[81],"be":[82],"considered":[83],"space.":[88],"Paired":[89],"were":[91,198],"encoded":[92],"Simplified":[94],"Molecular":[95],"Input":[96],"Line":[97],"Entry":[98],"System":[99],"strings,":[100],"and":[101,163,225],"Levenshtein":[102],"distance-guided":[103],"alignment":[104],"applied":[106],"to":[107,117,126,143,244],"maximise":[108],"intrapair":[109],"string":[110],"similarity;":[111],"this":[112],"preprocessing":[113],"step":[114],"found":[116],"markedly":[118],"enhance":[119],"performance.":[121],"ANNalog":[122,247],"has":[123],"ability":[125,142],"produce":[127],"structurally":[128,148,252],"similar":[129,253],"involving":[131,170],"minor":[132],"modifications,":[133],"such":[134],"substituent":[136],"replacements,":[137],"well":[139],"perform":[144],"distinct":[149],"yet":[150],"chemically":[151],"relevant":[152],"analogues.":[153],"Scaffold-hopping":[154],"capability":[155],"validated":[157],"using":[158,183,220],"manually":[159],"curated":[160],"molecule":[161],"further":[164],"confirmed":[165],"through":[166],"case":[168],"study":[169,213],"orexin-2":[171],"receptor":[172],"antagonists":[173],"patent":[175,196],"literature.":[176,267],"When":[177],"generation":[179],"process":[180],"constrained":[182],"ANNalog's":[184],"prefix":[185],"control":[186],"feature,":[187],"approximately":[188],"25%":[189],"known":[192],"set":[197],"successfully":[199,248],"recovered":[200],"by":[201],"model,":[203],"illustrating":[204],"enhanced":[205],"performance":[206],"under":[207],"user-guided":[208],"conditions.":[209],"Scientific":[210],"Contribution:":[211],"This":[212],"introduces":[214],"synthesised":[224],"together":[227],"project.":[233],"Unlike":[234],"previous":[235],"selected":[242],"according":[243],"measures,":[246],"generates":[249],"not":[250],"only":[251],"but":[255],"also":[256],"diverse":[257],"scaffold-hopping":[258],"transformations":[259],"precedent":[262]},"counts_by_year":[],"updated_date":"2026-07-05T07:55:05.734416","created_date":"2025-10-10T00:00:00"}
