{"id":"https://openalex.org/W4416324697","doi":"https://doi.org/10.1021/acs.jcim.5c01915","title":"MAPCliff-WMGR: Exploring Activity Cliffs in Molecular Activity Prediction Enhanced by Weighted Molecular Graph Representations","display_name":"MAPCliff-WMGR: Exploring Activity Cliffs in Molecular Activity Prediction Enhanced by Weighted Molecular Graph Representations","publication_year":2025,"publication_date":"2025-11-18","ids":{"openalex":"https://openalex.org/W4416324697","doi":"https://doi.org/10.1021/acs.jcim.5c01915","pmid":"https://pubmed.ncbi.nlm.nih.gov/41252439"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.5c01915","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c01915","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":null,"license_id":null,"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":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5100432872","display_name":"Yiwei Chen","orcid":"https://orcid.org/0000-0001-5739-2429"},"institutions":[{"id":"https://openalex.org/I3923682","display_name":"Soochow University","ror":"https://ror.org/05t8y2r12","country_code":"CN","type":"education","lineage":["https://openalex.org/I3923682"]},{"id":"https://openalex.org/I4390039265","display_name":"PRG S&Tech (South Korea)","ror":"https://ror.org/02sr2ee22","country_code":null,"type":"company","lineage":["https://openalex.org/I4390039265"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yiwei Chen","raw_affiliation_strings":["School of Computer Science and Technology","Soochow University","School of Computer Science and Technology, Soochow University, Suzhou, Jiangsu 215006, China"],"affiliations":[{"raw_affiliation_string":"School of Computer Science and Technology","institution_ids":["https://openalex.org/I4390039265"]},{"raw_affiliation_string":"Soochow University","institution_ids":[]},{"raw_affiliation_string":"School of Computer Science and Technology, Soochow University, Suzhou, Jiangsu 215006, China","institution_ids":["https://openalex.org/I3923682"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5064852381","display_name":"Tingfang Wu","orcid":"https://orcid.org/0000-0001-8137-2436"},"institutions":[{"id":"https://openalex.org/I3923682","display_name":"Soochow University","ror":"https://ror.org/05t8y2r12","country_code":"CN","type":"education","lineage":["https://openalex.org/I3923682"]},{"id":"https://openalex.org/I4210159340","display_name":"The Synergetic Innovation Center for Advanced Materials","ror":"https://ror.org/05nzc1r88","country_code":"CN","type":"facility","lineage":["https://openalex.org/I134687103","https://openalex.org/I41198531","https://openalex.org/I4210159340","https://openalex.org/I76130692","https://openalex.org/I99065089"]},{"id":"https://openalex.org/I4390039265","display_name":"PRG S&Tech (South Korea)","ror":"https://ror.org/02sr2ee22","country_code":null,"type":"company","lineage":["https://openalex.org/I4390039265"]},{"id":"https://openalex.org/I70986742","display_name":"Novelis (Canada)","ror":"https://ror.org/03wn09h25","country_code":"CA","type":"company","lineage":["https://openalex.org/I70986742"]}],"countries":["CA","CN"],"is_corresponding":true,"raw_author_name":"Tingfang Wu","raw_affiliation_strings":["Collaborative Innovation Center of Novel Software Technology and Industrialization","School of Computer Science and Technology","Soochow University","Collaborative Innovation Center of Novel Software Technology and Industrialization, Nanjing, Jiangsu 210000, China","School of Computer Science and Technology, Soochow University, Suzhou, Jiangsu 215006, China"],"affiliations":[{"raw_affiliation_string":"Collaborative Innovation Center of Novel Software Technology and Industrialization","institution_ids":["https://openalex.org/I70986742"]},{"raw_affiliation_string":"School of Computer Science and Technology","institution_ids":["https://openalex.org/I4390039265"]},{"raw_affiliation_string":"Soochow University","institution_ids":[]},{"raw_affiliation_string":"Collaborative Innovation Center of Novel Software Technology and Industrialization, Nanjing, Jiangsu 210000, China","institution_ids":["https://openalex.org/I4210159340"]},{"raw_affiliation_string":"School of Computer Science and Technology, Soochow University, Suzhou, Jiangsu 215006, China","institution_ids":["https://openalex.org/I3923682"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5071538499","display_name":"Yelu Jiang","orcid":null},"institutions":[{"id":"https://openalex.org/I3923682","display_name":"Soochow University","ror":"https://ror.org/05t8y2r12","country_code":"CN","type":"education","lineage":["https://openalex.org/I3923682"]},{"id":"https://openalex.org/I4390039265","display_name":"PRG S&Tech (South Korea)","ror":"https://ror.org/02sr2ee22","country_code":null,"type":"company","lineage":["https://openalex.org/I4390039265"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yelu Jiang","raw_affiliation_strings":["School of Computer Science and Technology","Soochow University","School of Computer Science and Technology, Soochow University, Suzhou, Jiangsu 215006, China"],"affiliations":[{"raw_affiliation_string":"School of Computer Science and Technology","institution_ids":["https://openalex.org/I4390039265"]},{"raw_affiliation_string":"Soochow University","institution_ids":[]},{"raw_affiliation_string":"School of Computer Science and Technology, Soochow University, Suzhou, Jiangsu 215006, China","institution_ids":["https://openalex.org/I3923682"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5073740698","display_name":"Liangpeng Nie","orcid":"https://orcid.org/0000-0003-4210-8039"},"institutions":[{"id":"https://openalex.org/I3923682","display_name":"Soochow University","ror":"https://ror.org/05t8y2r12","country_code":"CN","type":"education","lineage":["https://openalex.org/I3923682"]},{"id":"https://openalex.org/I4390039265","display_name":"PRG S&Tech (South Korea)","ror":"https://ror.org/02sr2ee22","country_code":null,"type":"company","lineage":["https://openalex.org/I4390039265"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Liangpeng Nie","raw_affiliation_strings":["School of Computer Science and Technology","Soochow University","School of Computer Science and Technology, Soochow University, Suzhou, Jiangsu 215006, China"],"affiliations":[{"raw_affiliation_string":"School of Computer Science and Technology","institution_ids":["https://openalex.org/I4390039265"]},{"raw_affiliation_string":"Soochow University","institution_ids":[]},{"raw_affiliation_string":"School of Computer Science and Technology, Soochow University, Suzhou, Jiangsu 215006, China","institution_ids":["https://openalex.org/I3923682"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100455636","display_name":"Geng Li","orcid":"https://orcid.org/0000-0003-0479-9668"},"institutions":[{"id":"https://openalex.org/I3923682","display_name":"Soochow University","ror":"https://ror.org/05t8y2r12","country_code":"CN","type":"education","lineage":["https://openalex.org/I3923682"]},{"id":"https://openalex.org/I4390039265","display_name":"PRG S&Tech (South Korea)","ror":"https://ror.org/02sr2ee22","country_code":null,"type":"company","lineage":["https://openalex.org/I4390039265"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Geng Li","raw_affiliation_strings":["School of Computer Science and Technology","Soochow University","School of Computer Science and Technology, Soochow University, Suzhou, Jiangsu 215006, China"],"affiliations":[{"raw_affiliation_string":"School of Computer Science and Technology","institution_ids":["https://openalex.org/I4390039265"]},{"raw_affiliation_string":"Soochow University","institution_ids":[]},{"raw_affiliation_string":"School of Computer Science and Technology, Soochow University, Suzhou, Jiangsu 215006, China","institution_ids":["https://openalex.org/I3923682"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100388192","display_name":"Yi Zhang","orcid":"https://orcid.org/0000-0002-6087-1268"},"institutions":[{"id":"https://openalex.org/I3923682","display_name":"Soochow University","ror":"https://ror.org/05t8y2r12","country_code":"CN","type":"education","lineage":["https://openalex.org/I3923682"]},{"id":"https://openalex.org/I4390039265","display_name":"PRG S&Tech (South Korea)","ror":"https://ror.org/02sr2ee22","country_code":null,"type":"company","lineage":["https://openalex.org/I4390039265"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yi Zhang","raw_affiliation_strings":["School of Computer Science and Technology","Soochow University","School of Computer Science and Technology, Soochow University, Suzhou, Jiangsu 215006, China"],"affiliations":[{"raw_affiliation_string":"School of Computer Science and Technology","institution_ids":["https://openalex.org/I4390039265"]},{"raw_affiliation_string":"Soochow University","institution_ids":[]},{"raw_affiliation_string":"School of Computer Science and Technology, Soochow University, Suzhou, Jiangsu 215006, China","institution_ids":["https://openalex.org/I3923682"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5102674489","display_name":"Zhenglong Zhou","orcid":null},"institutions":[{"id":"https://openalex.org/I3923682","display_name":"Soochow University","ror":"https://ror.org/05t8y2r12","country_code":"CN","type":"education","lineage":["https://openalex.org/I3923682"]},{"id":"https://openalex.org/I4390039265","display_name":"PRG S&Tech (South Korea)","ror":"https://ror.org/02sr2ee22","country_code":null,"type":"company","lineage":["https://openalex.org/I4390039265"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Zhenglong Zhou","raw_affiliation_strings":["School of Computer Science and Technology","Soochow University","School of Computer Science and Technology, Soochow University, Suzhou, Jiangsu 215006, China"],"affiliations":[{"raw_affiliation_string":"School of Computer Science and Technology","institution_ids":["https://openalex.org/I4390039265"]},{"raw_affiliation_string":"Soochow University","institution_ids":[]},{"raw_affiliation_string":"School of Computer Science and Technology, Soochow University, Suzhou, Jiangsu 215006, China","institution_ids":["https://openalex.org/I3923682"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100380896","display_name":"Jia Xu","orcid":"https://orcid.org/0000-0002-1996-0162"},"institutions":[{"id":"https://openalex.org/I3923682","display_name":"Soochow University","ror":"https://ror.org/05t8y2r12","country_code":"CN","type":"education","lineage":["https://openalex.org/I3923682"]},{"id":"https://openalex.org/I4390039265","display_name":"PRG S&Tech (South Korea)","ror":"https://ror.org/02sr2ee22","country_code":null,"type":"company","lineage":["https://openalex.org/I4390039265"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Jia Xu","raw_affiliation_strings":["School of Computer Science and Technology","Soochow University","School of Computer Science and Technology, Soochow University, Suzhou, Jiangsu 215006, China"],"affiliations":[{"raw_affiliation_string":"School of Computer Science and Technology","institution_ids":["https://openalex.org/I4390039265"]},{"raw_affiliation_string":"Soochow University","institution_ids":[]},{"raw_affiliation_string":"School of Computer Science and Technology, Soochow University, Suzhou, Jiangsu 215006, China","institution_ids":["https://openalex.org/I3923682"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5010017304","display_name":"Lijun Quan","orcid":"https://orcid.org/0000-0003-4551-4198"},"institutions":[{"id":"https://openalex.org/I3923682","display_name":"Soochow University","ror":"https://ror.org/05t8y2r12","country_code":"CN","type":"education","lineage":["https://openalex.org/I3923682"]},{"id":"https://openalex.org/I4210159340","display_name":"The Synergetic Innovation Center for Advanced Materials","ror":"https://ror.org/05nzc1r88","country_code":"CN","type":"facility","lineage":["https://openalex.org/I134687103","https://openalex.org/I41198531","https://openalex.org/I4210159340","https://openalex.org/I76130692","https://openalex.org/I99065089"]},{"id":"https://openalex.org/I4390039265","display_name":"PRG S&Tech (South Korea)","ror":"https://ror.org/02sr2ee22","country_code":null,"type":"company","lineage":["https://openalex.org/I4390039265"]},{"id":"https://openalex.org/I70986742","display_name":"Novelis (Canada)","ror":"https://ror.org/03wn09h25","country_code":"CA","type":"company","lineage":["https://openalex.org/I70986742"]}],"countries":["CA","CN"],"is_corresponding":true,"raw_author_name":"Lijun Quan","raw_affiliation_strings":["Collaborative Innovation Center of Novel Software Technology and Industrialization","School of Computer Science and Technology","Soochow University","Collaborative Innovation Center of Novel Software Technology and Industrialization, Nanjing, Jiangsu 210000, China","School of Computer Science and Technology, Soochow University, Suzhou, Jiangsu 215006, China"],"affiliations":[{"raw_affiliation_string":"Collaborative Innovation Center of Novel Software Technology and Industrialization","institution_ids":["https://openalex.org/I70986742"]},{"raw_affiliation_string":"School of Computer Science and Technology","institution_ids":["https://openalex.org/I4390039265"]},{"raw_affiliation_string":"Soochow University","institution_ids":[]},{"raw_affiliation_string":"Collaborative Innovation Center of Novel Software Technology and Industrialization, Nanjing, Jiangsu 210000, China","institution_ids":["https://openalex.org/I4210159340"]},{"raw_affiliation_string":"School of Computer Science and Technology, Soochow University, Suzhou, Jiangsu 215006, China","institution_ids":["https://openalex.org/I3923682"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5061252858","display_name":"Qiang Lyu","orcid":"https://orcid.org/0000-0003-2371-835X"},"institutions":[{"id":"https://openalex.org/I3923682","display_name":"Soochow University","ror":"https://ror.org/05t8y2r12","country_code":"CN","type":"education","lineage":["https://openalex.org/I3923682"]},{"id":"https://openalex.org/I4210159340","display_name":"The Synergetic Innovation Center for Advanced Materials","ror":"https://ror.org/05nzc1r88","country_code":"CN","type":"facility","lineage":["https://openalex.org/I134687103","https://openalex.org/I41198531","https://openalex.org/I4210159340","https://openalex.org/I76130692","https://openalex.org/I99065089"]},{"id":"https://openalex.org/I4390039265","display_name":"PRG S&Tech (South Korea)","ror":"https://ror.org/02sr2ee22","country_code":null,"type":"company","lineage":["https://openalex.org/I4390039265"]},{"id":"https://openalex.org/I70986742","display_name":"Novelis (Canada)","ror":"https://ror.org/03wn09h25","country_code":"CA","type":"company","lineage":["https://openalex.org/I70986742"]}],"countries":["CA","CN"],"is_corresponding":true,"raw_author_name":"Qiang Lyu","raw_affiliation_strings":["Collaborative Innovation Center of Novel Software Technology and Industrialization","School of Computer Science and Technology","Soochow University","Collaborative Innovation Center of Novel Software Technology and Industrialization, Nanjing, Jiangsu 210000, China","School of Computer Science and Technology, Soochow University, Suzhou, Jiangsu 215006, China"],"affiliations":[{"raw_affiliation_string":"Collaborative Innovation Center of Novel Software Technology and Industrialization","institution_ids":["https://openalex.org/I70986742"]},{"raw_affiliation_string":"School of Computer Science and Technology","institution_ids":["https://openalex.org/I4390039265"]},{"raw_affiliation_string":"Soochow University","institution_ids":[]},{"raw_affiliation_string":"Collaborative Innovation Center of Novel Software Technology and Industrialization, Nanjing, Jiangsu 210000, China","institution_ids":["https://openalex.org/I4210159340"]},{"raw_affiliation_string":"School of Computer Science and Technology, Soochow University, Suzhou, Jiangsu 215006, China","institution_ids":["https://openalex.org/I3923682"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":10,"corresponding_author_ids":["https://openalex.org/A5010017304","https://openalex.org/A5061252858","https://openalex.org/A5064852381"],"corresponding_institution_ids":["https://openalex.org/I3923682","https://openalex.org/I4210159340","https://openalex.org/I4390039265","https://openalex.org/I70986742"],"apc_list":null,"apc_paid":null,"fwci":1.3896,"has_fulltext":false,"cited_by_count":1,"citation_normalized_percentile":{"value":0.87457255,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":96,"max":98},"biblio":{"volume":"65","issue":"23","first_page":"12978","last_page":"12989"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.8799999952316284,"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":0.8799999952316284,"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/T11273","display_name":"Advanced Graph Neural Networks","score":0.061799999326467514,"subfield":{"id":"https://openalex.org/subfields/1702","display_name":"Artificial Intelligence"},"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/T12292","display_name":"Graph Theory and Algorithms","score":0.010300000198185444,"subfield":{"id":"https://openalex.org/subfields/1707","display_name":"Computer Vision and Pattern Recognition"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/cliff","display_name":"Cliff","score":0.8658000230789185},{"id":"https://openalex.org/keywords/interpretability","display_name":"Interpretability","score":0.8022000193595886},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.6191999912261963},{"id":"https://openalex.org/keywords/molecular-descriptor","display_name":"Molecular descriptor","score":0.5170999765396118},{"id":"https://openalex.org/keywords/benchmark","display_name":"Benchmark (surveying)","score":0.4936000108718872},{"id":"https://openalex.org/keywords/activity-recognition","display_name":"Activity recognition","score":0.43459999561309814},{"id":"https://openalex.org/keywords/dimensionality-reduction","display_name":"Dimensionality reduction","score":0.4165000021457672},{"id":"https://openalex.org/keywords/feature","display_name":"Feature (linguistics)","score":0.39820000529289246}],"concepts":[{"id":"https://openalex.org/C164139821","wikidata":"https://www.wikidata.org/wiki/Q107679","display_name":"Cliff","level":2,"score":0.8658000230789185},{"id":"https://openalex.org/C2781067378","wikidata":"https://www.wikidata.org/wiki/Q17027399","display_name":"Interpretability","level":2,"score":0.8022000193595886},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.6191999912261963},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6050000190734863},{"id":"https://openalex.org/C164923092","wikidata":"https://www.wikidata.org/wiki/Q3705921","display_name":"Molecular descriptor","level":3,"score":0.5170999765396118},{"id":"https://openalex.org/C185798385","wikidata":"https://www.wikidata.org/wiki/Q1161707","display_name":"Benchmark (surveying)","level":2,"score":0.4936000108718872},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.47049999237060547},{"id":"https://openalex.org/C121687571","wikidata":"https://www.wikidata.org/wiki/Q4677630","display_name":"Activity recognition","level":2,"score":0.43459999561309814},{"id":"https://openalex.org/C70518039","wikidata":"https://www.wikidata.org/wiki/Q16000077","display_name":"Dimensionality reduction","level":2,"score":0.4165000021457672},{"id":"https://openalex.org/C2776401178","wikidata":"https://www.wikidata.org/wiki/Q12050496","display_name":"Feature (linguistics)","level":2,"score":0.39820000529289246},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.3971000015735626},{"id":"https://openalex.org/C116073593","wikidata":"https://www.wikidata.org/wiki/Q864491","display_name":"Biological activity","level":3,"score":0.3869999945163727},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.3440999984741211},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.34299999475479126},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.33489999175071716},{"id":"https://openalex.org/C148483581","wikidata":"https://www.wikidata.org/wiki/Q446488","display_name":"Feature selection","level":2,"score":0.33000001311302185},{"id":"https://openalex.org/C111030470","wikidata":"https://www.wikidata.org/wiki/Q1430460","display_name":"Curse of dimensionality","level":2,"score":0.32710000872612},{"id":"https://openalex.org/C9652623","wikidata":"https://www.wikidata.org/wiki/Q190109","display_name":"Field (mathematics)","level":2,"score":0.3154999911785126},{"id":"https://openalex.org/C153180895","wikidata":"https://www.wikidata.org/wiki/Q7148389","display_name":"Pattern recognition (psychology)","level":2,"score":0.31040000915527344},{"id":"https://openalex.org/C14314382","wikidata":"https://www.wikidata.org/wiki/Q1943386","display_name":"Molecular Pharmacology","level":3,"score":0.30160000920295715},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.28110000491142273},{"id":"https://openalex.org/C81917197","wikidata":"https://www.wikidata.org/wiki/Q628760","display_name":"Selection (genetic algorithm)","level":2,"score":0.2759999930858612},{"id":"https://openalex.org/C74197172","wikidata":"https://www.wikidata.org/wiki/Q1195339","display_name":"Directed acyclic graph","level":2,"score":0.2533000111579895},{"id":"https://openalex.org/C178910836","wikidata":"https://www.wikidata.org/wiki/Q2196961","display_name":"Molecular model","level":2,"score":0.2513999938964844}],"mesh":[{"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":"D047628","descriptor_name":"Estrogen Receptor alpha","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D047628","descriptor_name":"Estrogen Receptor alpha","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D047628","descriptor_name":"Estrogen Receptor alpha","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D047628","descriptor_name":"Estrogen Receptor alpha","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D047628","descriptor_name":"Estrogen Receptor alpha","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D047628","descriptor_name":"Estrogen Receptor alpha","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.5c01915","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c01915","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":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:41252439","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/41252439","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}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G2934420158","display_name":null,"funder_award_id":"BK20200856","funder_id":"https://openalex.org/F4320322769","funder_display_name":"Natural Science Foundation of Jiangsu Province"},{"id":"https://openalex.org/G4070125920","display_name":null,"funder_award_id":"62272335","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G938474621","display_name":null,"funder_award_id":"62572334","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"}],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"},{"id":"https://openalex.org/F4320322769","display_name":"Natural Science Foundation of Jiangsu Province","ror":"https://ror.org/01h0zpd94"},{"id":"https://openalex.org/F4320327518","display_name":"Priority Academic Program Development of Jiangsu Higher Education Institutions","ror":null}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":34,"referenced_works":["https://openalex.org/W1988037271","https://openalex.org/W2096541451","https://openalex.org/W2159887157","https://openalex.org/W2436108096","https://openalex.org/W2578240541","https://openalex.org/W2735246657","https://openalex.org/W2747592475","https://openalex.org/W2784270883","https://openalex.org/W2790808809","https://openalex.org/W2809347933","https://openalex.org/W2810023675","https://openalex.org/W2895420596","https://openalex.org/W2897131212","https://openalex.org/W2947423323","https://openalex.org/W2949582403","https://openalex.org/W2964015378","https://openalex.org/W2964113829","https://openalex.org/W2968734407","https://openalex.org/W3023189783","https://openalex.org/W3035302862","https://openalex.org/W3095883070","https://openalex.org/W3110901318","https://openalex.org/W3113447514","https://openalex.org/W3116202926","https://openalex.org/W3177828909","https://openalex.org/W3179111421","https://openalex.org/W3186179742","https://openalex.org/W4200150166","https://openalex.org/W4213077304","https://openalex.org/W4297733535","https://openalex.org/W4310603653","https://openalex.org/W4366188919","https://openalex.org/W4388845139","https://openalex.org/W4406086741"],"related_works":[],"abstract_inverted_index":{"In":[0],"drug":[1,231],"discovery,":[2],"accurately":[3,220],"predicting":[4],"molecular":[5,50,59,75,83],"activity":[6,28,51,54,84,87,92,190,222],"is":[7,24,137,181],"crucial":[8],"for":[9,133,174,189,211,223,229],"identifying":[10],"and":[11,157,172,195],"optimizing":[12],"molecules":[13,31],"with":[14,32,153],"desirable":[15],"biological":[16,38],"properties.":[17],"A":[18],"significant":[19],"challenge":[20],"in":[21,169],"this":[22,102],"field":[23],"the":[25,53,78,86,141,147,178,216],"phenomenon":[26],"of":[27,63,97,131,167],"cliffs,":[29],"where":[30],"similar":[33],"structures":[34],"exhibit":[35],"significantly":[36],"divergent":[37],"activities.":[39],"This":[40],"study":[41,202],"introduces":[42],"MAPCliff-WMGR,":[43],"a":[44,64,119,150,200],"computational":[45],"framework":[46],"designed":[47],"to":[48,72,80,91,115,184,219],"predict":[49,82,221],"under":[52,85],"cliff":[55,88,93,134,175,224],"scenario":[56],"using":[57],"weighted":[58],"graphs.":[60],"MAPCliff-WMGR":[61,100,126],"consists":[62],"core":[65],"<i>mGraphSNN</i><sub><i>GAT</i></sub>":[66],"module":[67,110],"that":[68,111,125],"integrates":[69],"model-specific":[70],"adjustments":[71],"better":[73,139],"handle":[74],"data,":[76],"enabling":[77],"model":[79],"effectively":[81],"scenario.":[89],"Due":[90],"data":[94],"exhibiting":[95],"characteristics":[96],"spectral":[98],"bias,":[99],"addresses":[101],"by":[103],"employing":[104],"an":[105,128,164],"Independent":[106],"Feature":[107],"Mapping":[108],"(IFM)":[109],"uses":[112],"sinusoidal":[113],"transformations":[114],"map":[116],"features":[117],"into":[118],"frequency-rich":[120],"domain.":[121],"Experimental":[122],"results":[123],"demonstrate":[124],"achieves":[127,163],"average":[129,165],"RMSE":[130],"0.677":[132],"molecules,":[135,225],"which":[136,160],"7.2%":[138],"than":[140],"best-performing":[142],"baseline.":[143],"Furthermore,":[144],"we":[145],"build":[146],"MACE-R7":[148],"platform,":[149],"richer":[151],"benchmark":[152],"various":[154],"response":[155],"types":[156],"targets,":[158],"on":[159,203],"our":[161],"method":[162],"improvement":[166],"3.2%":[168],"overall":[170],"prediction":[171],"8.7%":[173],"molecules.":[176],"Moreover,":[177],"model's":[179,217],"interpretability":[180],"further":[182],"demonstrated":[183],"uncover":[185],"critical":[186],"atoms":[187],"responsible":[188],"cliffs":[191],"through":[192],"attention-based":[193],"analysis":[194],"dimensionality":[196],"reduction":[197],"visualizations.":[198],"Finally,":[199],"case":[201],"small-molecule":[204],"drugs":[205],"targeting":[206],"estrogen":[207],"receptor":[208],"alpha":[209],"(ER\u03b1)":[210],"breast":[212],"cancer":[213],"treatment":[214],"underscores":[215],"ability":[218],"validating":[226],"its":[227],"potential":[228],"virtual":[230],"screening.":[232]},"counts_by_year":[{"year":2026,"cited_by_count":1}],"updated_date":"2026-04-14T08:04:32.555800","created_date":"2025-11-18T00:00:00"}
