{"id":"https://openalex.org/W4402007131","doi":"https://doi.org/10.1002/advs.202403998","title":"Conformational Space Profiling Enhances Generic Molecular Representation for AI\u2010Powered Ligand\u2010Based Drug Discovery","display_name":"Conformational Space Profiling Enhances Generic Molecular Representation for AI\u2010Powered Ligand\u2010Based Drug Discovery","publication_year":2024,"publication_date":"2024-08-29","ids":{"openalex":"https://openalex.org/W4402007131","doi":"https://doi.org/10.1002/advs.202403998","pmid":"https://pubmed.ncbi.nlm.nih.gov/39206753","pmcid":"https://www.ncbi.nlm.nih.gov/pmc/articles/11516098"},"language":"en","primary_location":{"id":"doi:10.1002/advs.202403998","doi":"https://doi.org/10.1002/advs.202403998","is_oa":true,"landing_page_url":"https://doi.org/10.1002/advs.202403998","pdf_url":"https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/advs.202403998","source":{"id":"https://openalex.org/S2737737698","display_name":"Advanced Science","issn_l":"2198-3844","issn":["2198-3844"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","dongbi-b","jufo-1","ki-jl-2","medline","norway-1","oarl","poland-200","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Advanced Science","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/advs.202403998","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5100403244","display_name":"Lin Wang","orcid":"https://orcid.org/0000-0003-2482-7638","observed_orcids":["https://orcid.org/0000-0003-2482-7638"]},"institutions":[{"id":"https://openalex.org/I30809798","display_name":"ShanghaiTech University","ror":"https://ror.org/030bhh786","country_code":"CN","type":"education","lineage":["https://openalex.org/I30809798"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Lin Wang","raw_affiliation_strings":["Shanghai Institute for Advanced Immunochemical Studies and School of Life Science and Technology, Shanghai Tech University, Shanghai, 201210 China"],"raw_orcid":"https://orcid.org/0000-0003-2482-7638","affiliations":[{"raw_affiliation_string":"Shanghai Institute for Advanced Immunochemical Studies and School of Life Science and Technology, Shanghai Tech University, Shanghai, 201210 China","institution_ids":["https://openalex.org/I30809798"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101951182","display_name":"Shihang Wang","orcid":"https://orcid.org/0000-0002-4714-6504","observed_orcids":["https://orcid.org/0000-0002-4714-6504"]},"institutions":[{"id":"https://openalex.org/I30809798","display_name":"ShanghaiTech University","ror":"https://ror.org/030bhh786","country_code":"CN","type":"education","lineage":["https://openalex.org/I30809798"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Shihang Wang","raw_affiliation_strings":["Shanghai Institute for Advanced Immunochemical Studies and School of Life Science and Technology, Shanghai Tech University, Shanghai, 201210 China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Shanghai Institute for Advanced Immunochemical Studies and School of Life Science and Technology, Shanghai Tech University, Shanghai, 201210 China","institution_ids":["https://openalex.org/I30809798"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5038736812","display_name":"Hao Yang","orcid":"https://orcid.org/0000-0001-8861-7010","observed_orcids":["https://orcid.org/0000-0001-8861-7010"]},"institutions":[{"id":"https://openalex.org/I30809798","display_name":"ShanghaiTech University","ror":"https://ror.org/030bhh786","country_code":"CN","type":"education","lineage":["https://openalex.org/I30809798"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Hao Yang","raw_affiliation_strings":["Shanghai Institute for Advanced Immunochemical Studies and School of Life Science and Technology, Shanghai Tech University, Shanghai, 201210 China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Shanghai Institute for Advanced Immunochemical Studies and School of Life Science and Technology, Shanghai Tech University, Shanghai, 201210 China","institution_ids":["https://openalex.org/I30809798"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100639499","display_name":"Shiwei Li","orcid":"https://orcid.org/0000-0002-7067-0275","observed_orcids":["https://orcid.org/0000-0002-7067-0275"]},"institutions":[{"id":"https://openalex.org/I30809798","display_name":"ShanghaiTech University","ror":"https://ror.org/030bhh786","country_code":"CN","type":"education","lineage":["https://openalex.org/I30809798"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Shiwei Li","raw_affiliation_strings":["Shanghai Institute for Advanced Immunochemical Studies and School of Life Science and Technology, Shanghai Tech University, Shanghai, 201210 China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Shanghai Institute for Advanced Immunochemical Studies and School of Life Science and Technology, Shanghai Tech University, Shanghai, 201210 China","institution_ids":["https://openalex.org/I30809798"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100352800","display_name":"Xinyu Wang","orcid":"https://orcid.org/0000-0002-5507-6569","observed_orcids":["https://orcid.org/0000-0002-5507-6569"]},"institutions":[{"id":"https://openalex.org/I30809798","display_name":"ShanghaiTech University","ror":"https://ror.org/030bhh786","country_code":"CN","type":"education","lineage":["https://openalex.org/I30809798"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xinyu Wang","raw_affiliation_strings":["Shanghai Institute for Advanced Immunochemical Studies and School of Life Science and Technology, Shanghai Tech University, Shanghai, 201210 China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Shanghai Institute for Advanced Immunochemical Studies and School of Life Science and Technology, Shanghai Tech University, Shanghai, 201210 China","institution_ids":["https://openalex.org/I30809798"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5028674614","display_name":"Yongqi Zhou","orcid":"https://orcid.org/0000-0002-6237-5321","observed_orcids":["https://orcid.org/0000-0002-6237-5321"]},"institutions":[{"id":"https://openalex.org/I30809798","display_name":"ShanghaiTech University","ror":"https://ror.org/030bhh786","country_code":"CN","type":"education","lineage":["https://openalex.org/I30809798"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yongqi Zhou","raw_affiliation_strings":["Shanghai Institute for Advanced Immunochemical Studies and School of Life Science and Technology, Shanghai Tech University, Shanghai, 201210 China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Shanghai Institute for Advanced Immunochemical Studies and School of Life Science and Technology, Shanghai Tech University, Shanghai, 201210 China","institution_ids":["https://openalex.org/I30809798"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Siyuan Tian","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I30809798","display_name":"ShanghaiTech University","ror":"https://ror.org/030bhh786","country_code":"CN","type":"education","lineage":["https://openalex.org/I30809798"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Siyuan Tian","raw_affiliation_strings":["Shanghai Institute for Advanced Immunochemical Studies and School of Life Science and Technology, Shanghai Tech University, Shanghai, 201210 China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Shanghai Institute for Advanced Immunochemical Studies and School of Life Science and Technology, Shanghai Tech University, Shanghai, 201210 China","institution_ids":["https://openalex.org/I30809798"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100396445","display_name":"Lu Liu","orcid":"https://orcid.org/0000-0001-5101-5067","observed_orcids":["https://orcid.org/0000-0001-5101-5067","https://orcid.org/0000-0001-7559-4358"]},"institutions":[{"id":"https://openalex.org/I30809798","display_name":"ShanghaiTech University","ror":"https://ror.org/030bhh786","country_code":"CN","type":"education","lineage":["https://openalex.org/I30809798"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Lu Liu","raw_affiliation_strings":["Shanghai Institute for Advanced Immunochemical Studies and School of Life Science and Technology, Shanghai Tech University, Shanghai, 201210 China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Shanghai Institute for Advanced Immunochemical Studies and School of Life Science and Technology, Shanghai Tech University, Shanghai, 201210 China","institution_ids":["https://openalex.org/I30809798"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5068731692","display_name":"Fang Bai","orcid":"https://orcid.org/0000-0003-1468-5568","observed_orcids":["https://orcid.org/0000-0003-1468-5568"]},"institutions":[{"id":"https://openalex.org/I30809798","display_name":"ShanghaiTech University","ror":"https://ror.org/030bhh786","country_code":"CN","type":"education","lineage":["https://openalex.org/I30809798"]},{"id":"https://openalex.org/I4210157781","display_name":"Shanghai Clinical Research Center","ror":"https://ror.org/057tkkm33","country_code":"CN","type":"facility","lineage":["https://openalex.org/I4210157781"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Fang Bai","raw_affiliation_strings":["Shanghai Institute for Advanced Immunochemical Studies, School of Life Science and Technology, Information Science and Technology, Shanghai Tech University, Shanghai Clinical Research and Trial Center, Shanghai, 201210 China"],"raw_orcid":"https://orcid.org/0000-0003-1468-5568","affiliations":[{"raw_affiliation_string":"Shanghai Institute for Advanced Immunochemical Studies, School of Life Science and Technology, Information Science and Technology, Shanghai Tech University, Shanghai Clinical Research and Trial Center, Shanghai, 201210 China","institution_ids":["https://openalex.org/I30809798","https://openalex.org/I4210157781"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5068731692"],"corresponding_institution_ids":["https://openalex.org/I30809798","https://openalex.org/I4210157781"],"apc_list":{"value":6120,"currency":"USD","value_usd":6120},"apc_paid":{"value":6120,"currency":"USD","value_usd":6120},"fwci":4.252,"has_fulltext":true,"cited_by_count":32,"citation_normalized_percentile":{"value":0.95822383,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":88,"max":100},"biblio":{"volume":"11","issue":"40","first_page":"e2403998","last_page":"e2403998"},"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/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9994999766349792,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":9.999999747378752e-05,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.0,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/molecular-representation-learning","display_name":"molecular representation learning","score":0.9269999861717224},{"id":"https://openalex.org/keywords/conformational-space","display_name":"conformational space","score":0.8159999847412109},{"id":"https://openalex.org/keywords/ligand-based-drug-discovery","display_name":"ligand-based drug discovery","score":0.972000002861023},{"id":"https://openalex.org/keywords/molecular-property-prediction","display_name":"molecular property prediction","score":0.7960000038146973},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"virtual screening","score":0.7860000133514404},{"id":"https://openalex.org/keywords/target-identification","display_name":"target identification","score":0.9670000076293945},{"id":"https://openalex.org/keywords/chemical-space-exploration","display_name":"chemical space exploration","score":0.5879999995231628},{"id":"https://openalex.org/keywords/small-molecules","display_name":"small molecules","score":0.35499998927116394}],"concepts":[{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.8153961896896362},{"id":"https://openalex.org/C187191949","wikidata":"https://www.wikidata.org/wiki/Q1138496","display_name":"Profiling (computer programming)","level":2,"score":0.7032557725906372},{"id":"https://openalex.org/C99726746","wikidata":"https://www.wikidata.org/wiki/Q906396","display_name":"Chemical space","level":3,"score":0.6163354516029358},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.47429969906806946},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.47265756130218506},{"id":"https://openalex.org/C2776359362","wikidata":"https://www.wikidata.org/wiki/Q2145286","display_name":"Representation (politics)","level":3,"score":0.46122127771377563},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.4169943928718567},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.411864697933197},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3870810866355896},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.35348379611968994},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.25226569175720215},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.13985249400138855},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.13574177026748657},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.12106725573539734},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.11324253678321838},{"id":"https://openalex.org/C199539241","wikidata":"https://www.wikidata.org/wiki/Q7748","display_name":"Law","level":1,"score":0.0},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","level":1,"score":0.0},{"id":"https://openalex.org/C17744445","wikidata":"https://www.wikidata.org/wiki/Q36442","display_name":"Political science","level":0,"score":0.0},{"id":"https://openalex.org/C94625758","wikidata":"https://www.wikidata.org/wiki/Q7163","display_name":"Politics","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D001185","descriptor_name":"Artificial Intelligence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008024","descriptor_name":"Ligands","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":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true}],"locations_count":5,"locations":[{"id":"doi:10.1002/advs.202403998","doi":"https://doi.org/10.1002/advs.202403998","is_oa":true,"landing_page_url":"https://doi.org/10.1002/advs.202403998","pdf_url":"https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/advs.202403998","source":{"id":"https://openalex.org/S2737737698","display_name":"Advanced Science","issn_l":"2198-3844","issn":["2198-3844"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","dongbi-b","jufo-1","ki-jl-2","medline","norway-1","oarl","poland-200","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Advanced Science","raw_type":"journal-article"},{"id":"doi:10.1101/2023.12.14.571629","doi":"https://doi.org/10.1101/2023.12.14.571629","is_oa":true,"landing_page_url":"https://doi.org/10.1101/2023.12.14.571629","pdf_url":"https://www.biorxiv.org/content/biorxiv/early/2023/12/14/2023.12.14.571629.full.pdf","source":{"id":"https://openalex.org/S4306402567","display_name":"bioRxiv (Cold Spring Harbor Laboratory)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I2750212522","host_organization_name":"Cold Spring Harbor Laboratory","host_organization_lineage":["https://openalex.org/I2750212522"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"bioRxiv","raw_type":"posted-content"},{"id":"pmh:oai:pubmedcentral.nih.gov:11516098","doi":null,"is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/11516098","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC11516098/pdf/ADVS-11-2403998.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,"listed_in":[],"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":"Adv Sci (Weinh)","raw_type":"Text"},{"id":"pmid:39206753","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/39206753","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,"listed_in":[],"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":"Advanced science (Weinheim, Baden-Wurttemberg, Germany)","raw_type":"Journal Article"},{"id":"pmh:oai:doaj.org/article:1fc7fa2285024aa69258be311993ed1d","doi":null,"is_oa":true,"landing_page_url":"https://doaj.org/article/1fc7fa2285024aa69258be311993ed1d","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,"listed_in":[],"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":"Advanced Science, Vol 11, Iss 40, Pp n/a-n/a (2024)","raw_type":"article"}],"best_oa_location":{"id":"doi:10.1002/advs.202403998","doi":"https://doi.org/10.1002/advs.202403998","is_oa":true,"landing_page_url":"https://doi.org/10.1002/advs.202403998","pdf_url":"https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/advs.202403998","source":{"id":"https://openalex.org/S2737737698","display_name":"Advanced Science","issn_l":"2198-3844","issn":["2198-3844"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","dongbi-b","jufo-1","ki-jl-2","medline","norway-1","oarl","poland-200","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Advanced Science","raw_type":"journal-article"},"sustainable_development_goals":[{"score":0.4000000059604645,"display_name":"Good health and well-being","id":"https://metadata.un.org/sdg/3"}],"study_designs":[],"awards":[{"id":"https://openalex.org/G1042291103","display_name":null,"funder_award_id":"2022YFC3400500","funder_id":"https://openalex.org/F4320335777","funder_display_name":"National Key Research and Development Program of China"},{"id":"https://openalex.org/G3554137386","display_name":null,"funder_award_id":"82341093","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G5014274174","display_name":null,"funder_award_id":"20QA1406400","funder_id":"https://openalex.org/F4320313610","funder_display_name":"Shanghai Science and Technology Development Foundation"},{"id":"https://openalex.org/G5524584715","display_name":null,"funder_award_id":"2022YFC3400501","funder_id":"https://openalex.org/F4320335777","funder_display_name":"National Key Research and Development Program of China"},{"id":"https://openalex.org/G6121291239","display_name":null,"funder_award_id":"2020YFA0509700","funder_id":"https://openalex.org/F4320335777","funder_display_name":"National Key Research and Development Program of China"},{"id":"https://openalex.org/G6858423945","display_name":null,"funder_award_id":"82003654","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G986978526","display_name":null,"funder_award_id":"22ZR1441400","funder_id":"https://openalex.org/F4320313610","funder_display_name":"Shanghai Science and Technology Development Foundation"}],"funders":[{"id":"https://openalex.org/F4320313610","display_name":"Shanghai Science and Technology Development Foundation","ror":"https://ror.org/030enq015"},{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"},{"id":"https://openalex.org/F4320327675","display_name":"ShanghaiTech University","ror":"https://ror.org/030bhh786"},{"id":"https://openalex.org/F4320335777","display_name":"National Key Research and Development Program of China","ror":null}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4402007131.pdf","grobid_xml":"https://content.openalex.org/works/W4402007131.grobid-xml"},"referenced_works_count":77,"referenced_works":["https://openalex.org/W183625566","https://openalex.org/W1966950894","https://openalex.org/W1968319881","https://openalex.org/W1978184203","https://openalex.org/W1988037271","https://openalex.org/W1992041755","https://openalex.org/W1993046136","https://openalex.org/W2016979469","https://openalex.org/W2020509520","https://openalex.org/W2021748110","https://openalex.org/W2022639527","https://openalex.org/W2023722477","https://openalex.org/W2028180140","https://openalex.org/W2038772855","https://openalex.org/W2040765632","https://openalex.org/W2042110087","https://openalex.org/W2053565710","https://openalex.org/W2062792224","https://openalex.org/W2066058476","https://openalex.org/W2069059484","https://openalex.org/W2070880994","https://openalex.org/W2075186867","https://openalex.org/W2077467665","https://openalex.org/W2096864392","https://openalex.org/W2097486983","https://openalex.org/W2109225217","https://openalex.org/W2114162221","https://openalex.org/W2118675755","https://openalex.org/W2136371489","https://openalex.org/W2144503044","https://openalex.org/W2154418770","https://openalex.org/W2174991771","https://openalex.org/W2204695023","https://openalex.org/W2594183968","https://openalex.org/W2768348081","https://openalex.org/W2792758786","https://openalex.org/W2884441791","https://openalex.org/W2902812092","https://openalex.org/W2909063104","https://openalex.org/W2951294297","https://openalex.org/W2969325194","https://openalex.org/W2973114758","https://openalex.org/W3015572666","https://openalex.org/W3035302862","https://openalex.org/W3041915240","https://openalex.org/W3132756803","https://openalex.org/W3176826217","https://openalex.org/W3181995918","https://openalex.org/W3198973235","https://openalex.org/W4206515520","https://openalex.org/W4213077304","https://openalex.org/W4214868967","https://openalex.org/W4221151574","https://openalex.org/W4280521575","https://openalex.org/W4280602833","https://openalex.org/W4281476460","https://openalex.org/W4281553035","https://openalex.org/W4283118020","https://openalex.org/W4296162381","https://openalex.org/W4296562715","https://openalex.org/W4307468223","https://openalex.org/W4309218736","https://openalex.org/W4320561193","https://openalex.org/W4366587646","https://openalex.org/W4379879032","https://openalex.org/W4380739447","https://openalex.org/W4382982253","https://openalex.org/W4383373262","https://openalex.org/W4384296638","https://openalex.org/W4385572894","https://openalex.org/W4386470120","https://openalex.org/W4388230999","https://openalex.org/W4388845139","https://openalex.org/W4389151444","https://openalex.org/W4390140606","https://openalex.org/W4393378572","https://openalex.org/W7132676662"],"related_works":["https://openalex.org/W4389751672","https://openalex.org/W3111918841","https://openalex.org/W4404496394","https://openalex.org/W4390092742","https://openalex.org/W7011661872","https://openalex.org/W4393147105","https://openalex.org/W4281553035","https://openalex.org/W4387348565","https://openalex.org/W4389159869","https://openalex.org/W7118219645"],"abstract_inverted_index":{"The":[0],"molecular":[1,10,35,61,103,117,131,145,168],"representation":[2,36,104],"model":[3,92],"is":[4,18,95,125],"a":[5,24,90,128],"neural":[6],"network":[7],"that":[8,64],"converts":[9],"representations":[11],"(SMILES,":[12],"Graph)":[13],"into":[14,102],"feature":[15,109],"vectors,":[16],"and":[17,85,119,138,155,162,183],"an":[19],"essential":[20],"module":[21],"applied":[22],"across":[23],"wide":[25],"range":[26],"of":[27,44,48,52,60,68,76,79,110,180],"artificial":[28],"intelligence-driven":[29],"drug":[30,188],"discovery":[31],"scenarios.":[32],"However,":[33],"current":[34],"models":[37],"rarely":[38],"consider":[39],"the":[40,49,58,66,73,108,112,116,120,167,172,175],"three-dimensional":[41],"conformational":[42,62,99,121,169],"space":[43,63,100,170,182],"molecules,":[45],"losing":[46],"sight":[47],"dynamic":[50],"nature":[51],"small":[53],"molecules":[54],"as":[55,57,72],"well":[56],"essence":[59],"covers":[65],"heterogeneity":[67],"molecule":[69],"properties,":[70],"such":[71],"multi-target":[74],"mechanism":[75],"action,":[77],"recognition":[78],"different":[80],"biomolecules,":[81],"dynamics":[82],"in":[83],"cytoplasm":[84],"membrane.":[86],"In":[87],"this":[88],"study,":[89],"new":[91],"named":[93],"GeminiMol":[94,124],"proposed":[96],"to":[97],"incorporate":[98],"profiles":[101],"learning,":[105],"which":[106],"extracts":[107],"capturing":[111,166],"complicated":[113],"interplay":[114],"between":[115],"structure":[118],"space.":[122],"Although":[123],"pre-trained":[126],"on":[127,143,150],"relatively":[129],"small-scale":[130],"dataset":[132],"(39290":[133],"molecules),":[134],"it":[135],"shows":[136],"balanced":[137],"superior":[139],"performance":[140],"not":[141],"only":[142],"67":[144],"properties":[146],"predictions":[147,154],"but":[148],"also":[149],"73":[151],"cellular":[152],"activity":[153],"171":[156],"zero-shot":[157],"tasks":[158],"(including":[159],"virtual":[160],"screening":[161],"target":[163],"identification).":[164],"By":[165],"profile,":[171],"strategy":[173],"paves":[174],"way":[176],"for":[177,187],"rapid":[178],"exploration":[179],"chemical":[181],"facilitates":[184],"changing":[185],"paradigms":[186],"design.":[189]},"counts_by_year":[{"year":2026,"cited_by_count":15},{"year":2025,"cited_by_count":16},{"year":2024,"cited_by_count":1}],"updated_date":"2026-11-12T12:28:57.059296","created_date":"2024-08-30T00:00:00"}