{"id":"https://openalex.org/W3140655290","doi":"https://doi.org/10.1093/bib/bbab127","title":"Persistent spectral hypergraph based machine learning (PSH-ML) for protein-ligand binding affinity prediction","display_name":"Persistent spectral hypergraph based machine learning (PSH-ML) for protein-ligand binding affinity prediction","publication_year":2021,"publication_date":"2021-03-17","ids":{"openalex":"https://openalex.org/W3140655290","doi":"https://doi.org/10.1093/bib/bbab127","mag":"3140655290","pmid":"https://pubmed.ncbi.nlm.nih.gov/33837771"},"language":"en","primary_location":{"id":"doi:10.1093/bib/bbab127","is_oa":false,"landing_page_url":"https://doi.org/10.1093/bib/bbab127","pdf_url":null,"source":{"id":"https://openalex.org/S91767247","display_name":"Briefings in Bioinformatics","issn_l":"1467-5463","issn":["1467-5463","1477-4054"],"is_oa":false,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310311648","host_organization_name":"Oxford University Press","host_organization_lineage":["https://openalex.org/P4310311648","https://openalex.org/P4310311647"],"host_organization_lineage_names":["Oxford University Press","University of Oxford"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Briefings in Bioinformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","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/A5100408571","display_name":"Xiang Liu","orcid":"https://orcid.org/0000-0001-6046-1405"},"institutions":[{"id":"https://openalex.org/I172675005","display_name":"Nanyang Technological University","ror":"https://ror.org/02e7b5302","country_code":"SG","type":"education","lineage":["https://openalex.org/I172675005"]},{"id":"https://openalex.org/I205237279","display_name":"Nankai University","ror":"https://ror.org/01y1kjr75","country_code":"CN","type":"education","lineage":["https://openalex.org/I205237279"]},{"id":"https://openalex.org/I94611258","display_name":"Hebei Normal University","ror":"https://ror.org/004rbbw49","country_code":"CN","type":"education","lineage":["https://openalex.org/I94611258"]}],"countries":["CN","SG"],"is_corresponding":false,"raw_author_name":"Xiang Liu","raw_affiliation_strings":["Center for Topology and Geometry Based Technology, Hebei Normal University, Hebei, China, 050024","Chern Institute of Mathematics and LPMC, Nankai University, Tianjin, China, 300071","Division of Mathematical Sciences, School of Physical and Mathematical Sciences, Nanyang Technological University, Singapore 637371"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Center for Topology and Geometry Based Technology, Hebei Normal University, Hebei, China, 050024","institution_ids":["https://openalex.org/I94611258"]},{"raw_affiliation_string":"Chern Institute of Mathematics and LPMC, Nankai University, Tianjin, China, 300071","institution_ids":["https://openalex.org/I205237279"]},{"raw_affiliation_string":"Division of Mathematical Sciences, School of Physical and Mathematical Sciences, Nanyang Technological University, Singapore 637371","institution_ids":["https://openalex.org/I172675005"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5029848034","display_name":"Huitao Feng","orcid":"https://orcid.org/0000-0002-7852-1530"},"institutions":[{"id":"https://openalex.org/I205237279","display_name":"Nankai University","ror":"https://ror.org/01y1kjr75","country_code":"CN","type":"education","lineage":["https://openalex.org/I205237279"]},{"id":"https://openalex.org/I50632499","display_name":"Chongqing University of Technology","ror":"https://ror.org/04vgbd477","country_code":"CN","type":"education","lineage":["https://openalex.org/I50632499"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Huitao Feng","raw_affiliation_strings":["Chern Institute of Mathematics and LPMC, Nankai University, Tianjin, China, 300071","Mathematical Science Research Center, Chongqing University of Technology, Chongqing, China, 400054"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Chern Institute of Mathematics and LPMC, Nankai University, Tianjin, China, 300071","institution_ids":["https://openalex.org/I205237279"]},{"raw_affiliation_string":"Mathematical Science Research Center, Chongqing University of Technology, Chongqing, China, 400054","institution_ids":["https://openalex.org/I50632499"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5059418175","display_name":"Jie Wu","orcid":"https://orcid.org/0000-0003-2445-6750"},"institutions":[{"id":"https://openalex.org/I94611258","display_name":"Hebei Normal University","ror":"https://ror.org/004rbbw49","country_code":"CN","type":"education","lineage":["https://openalex.org/I94611258"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Jie Wu","raw_affiliation_strings":["Center for Topology and Geometry Based Technology, Hebei Normal University, Hebei, China, 050024","School of Mathematical Sciences, Hebei Normal University, Hebei, China, 050024"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Center for Topology and Geometry Based Technology, Hebei Normal University, Hebei, China, 050024","institution_ids":["https://openalex.org/I94611258"]},{"raw_affiliation_string":"School of Mathematical Sciences, Hebei Normal University, Hebei, China, 050024","institution_ids":["https://openalex.org/I94611258"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5084610901","display_name":"Kelin Xia","orcid":"https://orcid.org/0000-0003-4183-0943"},"institutions":[{"id":"https://openalex.org/I172675005","display_name":"Nanyang Technological University","ror":"https://ror.org/02e7b5302","country_code":"SG","type":"education","lineage":["https://openalex.org/I172675005"]}],"countries":["SG"],"is_corresponding":true,"raw_author_name":"Kelin Xia","raw_affiliation_strings":["Division of Mathematical Sciences, School of Physical and Mathematical Sciences, Nanyang Technological University, Singapore 637371"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Division of Mathematical Sciences, School of Physical and Mathematical Sciences, Nanyang Technological University, Singapore 637371","institution_ids":["https://openalex.org/I172675005"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5084610901"],"corresponding_institution_ids":["https://openalex.org/I172675005"],"apc_list":{"value":4011,"currency":"USD","value_usd":4011},"apc_paid":null,"fwci":6.0801,"has_fulltext":false,"cited_by_count":61,"citation_normalized_percentile":{"value":0.96830046,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":97,"max":100},"biblio":{"volume":"22","issue":"5","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":0.9998999834060669,"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":0.9998999834060669,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.9987000226974487,"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"}},{"id":"https://openalex.org/T10887","display_name":"Bioinformatics and Genomic Networks","score":0.995199978351593,"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/hypergraph","display_name":"Hypergraph","score":0.832034170627594},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.6333358287811279},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5716437697410583},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.4644676744937897},{"id":"https://openalex.org/keywords/pattern-recognition","display_name":"Pattern recognition (psychology)","score":0.3622627854347229},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.3459802269935608},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.20940446853637695},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.1606617569923401},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.0948079526424408},{"id":"https://openalex.org/keywords/combinatorics","display_name":"Combinatorics","score":0.08292946219444275}],"concepts":[{"id":"https://openalex.org/C2781221856","wikidata":"https://www.wikidata.org/wiki/Q840247","display_name":"Hypergraph","level":2,"score":0.832034170627594},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.6333358287811279},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5716437697410583},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.4644676744937897},{"id":"https://openalex.org/C153180895","wikidata":"https://www.wikidata.org/wiki/Q7148389","display_name":"Pattern recognition (psychology)","level":2,"score":0.3622627854347229},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3459802269935608},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.20940446853637695},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.1606617569923401},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.0948079526424408},{"id":"https://openalex.org/C114614502","wikidata":"https://www.wikidata.org/wiki/Q76592","display_name":"Combinatorics","level":1,"score":0.08292946219444275}],"mesh":[{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001667","descriptor_name":"Binding, Competitive","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001667","descriptor_name":"Binding, Competitive","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001667","descriptor_name":"Binding, Competitive","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"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":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"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":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D030562","descriptor_name":"Databases, Protein","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D030562","descriptor_name":"Databases, Protein","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D030562","descriptor_name":"Databases, Protein","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":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false}],"locations_count":3,"locations":[{"id":"doi:10.1093/bib/bbab127","is_oa":false,"landing_page_url":"https://doi.org/10.1093/bib/bbab127","pdf_url":null,"source":{"id":"https://openalex.org/S91767247","display_name":"Briefings in Bioinformatics","issn_l":"1467-5463","issn":["1467-5463","1477-4054"],"is_oa":false,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310311648","host_organization_name":"Oxford University Press","host_organization_lineage":["https://openalex.org/P4310311648","https://openalex.org/P4310311647"],"host_organization_lineage_names":["Oxford University Press","University of Oxford"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Briefings in Bioinformatics","raw_type":"journal-article"},{"id":"pmid:33837771","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/33837771","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":"Briefings in bioinformatics","raw_type":null},{"id":"pmh:oai:dr.ntu.edu.sg:10356/160380","is_oa":false,"landing_page_url":"https://hdl.handle.net/10356/160380","pdf_url":null,"source":{"id":"https://openalex.org/S4306402609","display_name":"DR-NTU (Nanyang Technological University)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I172675005","host_organization_name":"Nanyang Technological University","host_organization_lineage":["https://openalex.org/I172675005"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Journal Article"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G2783261232","display_name":null,"funder_award_id":"M4081842","funder_id":"https://openalex.org/F4320320766","funder_display_name":"Nanyang Technological University"},{"id":"https://openalex.org/G5451443430","display_name":null,"funder_award_id":"RG109/19","funder_id":"https://openalex.org/F4320311649","funder_display_name":"Ministry of Education"},{"id":"https://openalex.org/G69742750","display_name":null,"funder_award_id":"MOE2018-T2-1-033","funder_id":"https://openalex.org/F4320311649","funder_display_name":"Ministry of Education"},{"id":"https://openalex.org/G7987739824","display_name":null,"funder_award_id":"11971144","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"}],"funders":[{"id":"https://openalex.org/F4320311649","display_name":"Ministry of Education","ror":"https://ror.org/036nq5137"},{"id":"https://openalex.org/F4320320766","display_name":"Nanyang Technological University","ror":"https://ror.org/02e7b5302"},{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":92,"referenced_works":["https://openalex.org/W1578099820","https://openalex.org/W1972156862","https://openalex.org/W1980195979","https://openalex.org/W1988037271","https://openalex.org/W2002243081","https://openalex.org/W2022998385","https://openalex.org/W2023697502","https://openalex.org/W2025796118","https://openalex.org/W2046589863","https://openalex.org/W2073021822","https://openalex.org/W2086789804","https://openalex.org/W2094651715","https://openalex.org/W2114162221","https://openalex.org/W2117399956","https://openalex.org/W2129107602","https://openalex.org/W2144044408","https://openalex.org/W2169678694","https://openalex.org/W2200017991","https://openalex.org/W2221103459","https://openalex.org/W2237805507","https://openalex.org/W2248896003","https://openalex.org/W2290847742","https://openalex.org/W2403741880","https://openalex.org/W2501576807","https://openalex.org/W2526925775","https://openalex.org/W2559655401","https://openalex.org/W2563142987","https://openalex.org/W2608712415","https://openalex.org/W2609276162","https://openalex.org/W2610142609","https://openalex.org/W2610646689","https://openalex.org/W2725970836","https://openalex.org/W2733638363","https://openalex.org/W2735246657","https://openalex.org/W2741292700","https://openalex.org/W2767725998","https://openalex.org/W2773405722","https://openalex.org/W2781821160","https://openalex.org/W2784213390","https://openalex.org/W2796788874","https://openalex.org/W2797668526","https://openalex.org/W2801991413","https://openalex.org/W2805723673","https://openalex.org/W2806834952","https://openalex.org/W2860192827","https://openalex.org/W2889677957","https://openalex.org/W2892284856","https://openalex.org/W2895884529","https://openalex.org/W2897734398","https://openalex.org/W2901476322","https://openalex.org/W2902812092","https://openalex.org/W2913099012","https://openalex.org/W2951676304","https://openalex.org/W2959792658","https://openalex.org/W2963183404","https://openalex.org/W2963833291","https://openalex.org/W2963883198","https://openalex.org/W2964007201","https://openalex.org/W2964074814","https://openalex.org/W2965585318","https://openalex.org/W2969457089","https://openalex.org/W2971790374","https://openalex.org/W2975457774","https://openalex.org/W2980234582","https://openalex.org/W2984249386","https://openalex.org/W3000121721","https://openalex.org/W3001282080","https://openalex.org/W3003375824","https://openalex.org/W3005059017","https://openalex.org/W3013843370","https://openalex.org/W3098139768","https://openalex.org/W3100157108","https://openalex.org/W3100704554","https://openalex.org/W3101739123","https://openalex.org/W3103496808","https://openalex.org/W3122618795","https://openalex.org/W3162526838","https://openalex.org/W4226079293","https://openalex.org/W4226079542","https://openalex.org/W4245490374","https://openalex.org/W4288628100","https://openalex.org/W4295547865","https://openalex.org/W6735840763","https://openalex.org/W6740051969","https://openalex.org/W6751081742","https://openalex.org/W6755261233","https://openalex.org/W6758872610","https://openalex.org/W6766030259","https://openalex.org/W6769417706","https://openalex.org/W6773091167","https://openalex.org/W6773370327","https://openalex.org/W6789636983"],"related_works":["https://openalex.org/W4387497383","https://openalex.org/W2948807893","https://openalex.org/W2899084033","https://openalex.org/W2778153218","https://openalex.org/W2748952813","https://openalex.org/W1531601525","https://openalex.org/W4391375266","https://openalex.org/W2078814861","https://openalex.org/W2033914206","https://openalex.org/W2042327336"],"abstract_inverted_index":{"Molecular":[0,148],"descriptors":[1,34,44,149],"are":[2,45,79,159,197],"essential":[3],"to":[4,102],"not":[5],"only":[6],"quantitative":[7],"structure":[8],"activity/property":[9],"relationship":[10],"(QSAR/QSPR)":[11],"models,":[12,61,85,171],"but":[13],"also":[14],"machine":[15,59,169,202],"learning":[16,60,170,203],"based":[17,32,81],"chemical":[18],"and":[19,53,55,134,166,189],"biological":[20],"data":[21],"analysis.":[22],"In":[23],"this":[24],"paper,":[25],"we":[26,212],"propose":[27],"persistent":[28,156],"spectral":[29],"hypergraph":[30],"(PSH)":[31],"molecular":[33,43,51,76,83,207],"or":[35,150,161],"fingerprints":[36,151],"for":[37,68,92,193],"the":[38,48,125,132,137,141,145],"first":[39],"time.":[40],"Our":[41,191],"PSH-based":[42],"used":[46,184],"in":[47,62,109,172],"characterization":[49],"of":[50,106,114,136,140,164],"structures":[52],"interactions,":[54],"further":[56],"combined":[57,167],"with":[58,168,205],"particular":[63],"gradient":[64],"boosting":[65],"tree":[66],"(GBT),":[67],"protein-ligand":[69,93],"binding":[70],"affinity":[71],"prediction.":[72],"Different":[73],"from":[74,124,155],"traditional":[75,206],"descriptors,":[77,208],"which":[78,158],"usually":[80],"on":[82,180],"graph":[84],"a":[86,97,104],"hypergraph-based":[87],"topological":[88],"representation":[89],"is":[90,100],"proposed":[91],"interaction":[94],"characterization.":[95],"Moreover,":[96],"filtration":[98,146],"process":[99],"introduced":[101],"generate":[103],"series":[105],"nested":[107,142],"hypergraphs":[108,143],"different":[110],"scales.":[111],"For":[112],"each":[113],"these":[115,195],"hypergraphs,":[116],"its":[117],"eigen":[118,138],"spectrum":[119,139],"information":[120],"can":[121,152],"be":[122,153],"obtained":[123],"corresponding":[126],"(Hodge)":[127],"Laplacain":[128],"matrix.":[129],"PSH":[130],"studies":[131],"persistence":[133],"variation":[135],"during":[144],"process.":[147],"generated":[154],"attributes,":[157],"statistical":[160],"combinatorial":[162],"functions":[163],"PSH,":[165],"particular,":[173],"GBT.":[174],"We":[175],"test":[176],"our":[177],"PSH-GBT":[178],"model":[179],"three":[181],"most":[182],"commonly":[183],"datasets,":[185],"including":[186],"PDBbind-2007,":[187],"PDBbind-2013":[188],"PDBbind-2016.":[190],"results,":[192],"all":[194,200],"databases,":[196],"better":[198],"than":[199],"existing":[201],"models":[204],"as":[209,211],"far":[210],"know.":[213]},"counts_by_year":[{"year":2026,"cited_by_count":3},{"year":2025,"cited_by_count":16},{"year":2024,"cited_by_count":15},{"year":2023,"cited_by_count":13},{"year":2022,"cited_by_count":9},{"year":2021,"cited_by_count":5}],"updated_date":"2026-07-13T07:31:44.756512","created_date":"2025-10-10T00:00:00"}