{"id":"https://openalex.org/W2963833291","doi":"https://doi.org/10.1371/journal.pcbi.1005929","title":"Representability of algebraic topology for biomolecules in machine learning based scoring and virtual screening","display_name":"Representability of algebraic topology for biomolecules in machine learning based scoring and virtual screening","publication_year":2018,"publication_date":"2018-01-08","ids":{"openalex":"https://openalex.org/W2963833291","doi":"https://doi.org/10.1371/journal.pcbi.1005929","mag":"2963833291","pmid":"https://pubmed.ncbi.nlm.nih.gov/29309403","pmcid":"https://www.ncbi.nlm.nih.gov/pmc/articles/5774846"},"language":"en","primary_location":{"id":"doi:10.1371/journal.pcbi.1005929","doi":"https://doi.org/10.1371/journal.pcbi.1005929","is_oa":true,"landing_page_url":"https://doi.org/10.1371/journal.pcbi.1005929","pdf_url":"https://journals.plos.org/ploscompbiol/article/file?id=10.1371/journal.pcbi.1005929&type=printable","source":{"id":"https://openalex.org/S86033158","display_name":"PLoS Computational Biology","issn_l":"1553-734X","issn":["1553-734X","1553-7358"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["anvur-scientific","ccf-b","cwts-core","doaj","dongbi-b","doyens","jufo-3","ki-jl-2","medline","norway-2","oarl","poland-140","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310315706","host_organization_name":"Public Library of Science","host_organization_lineage":["https://openalex.org/P4310315706"],"host_organization_lineage_names":["Public Library of Science"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"PLOS Computational Biology","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["arxiv","crossref","datacite","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://journals.plos.org/ploscompbiol/article/file?id=10.1371/journal.pcbi.1005929&type=printable","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5021484581","display_name":"Zixuan Cang","orcid":"https://orcid.org/0000-0002-9951-5586","observed_orcids":["https://orcid.org/0000-0002-9951-5586"]},"institutions":[{"id":"https://openalex.org/I87216513","display_name":"Michigan State University","ror":"https://ror.org/05hs6h993","country_code":"US","type":"education","lineage":["https://openalex.org/I87216513"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Zixuan Cang","raw_affiliation_strings":["Department of Mathematics, Michigan State University, East Lansing, Michigan, United States of America"],"raw_orcid":"https://orcid.org/0000-0002-9951-5586","affiliations":[{"raw_affiliation_string":"Department of Mathematics, Michigan State University, East Lansing, Michigan, United States of America","institution_ids":["https://openalex.org/I87216513"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5060319992","display_name":"Lin Mu","orcid":"https://orcid.org/0000-0002-2669-2696","observed_orcids":["https://orcid.org/0000-0002-2669-2696"]},"institutions":[{"id":"https://openalex.org/I1289243028","display_name":"Oak Ridge National Laboratory","ror":"https://ror.org/01qz5mb56","country_code":"US","type":"facility","lineage":["https://openalex.org/I1289243028","https://openalex.org/I1330989302","https://openalex.org/I39565521","https://openalex.org/I4210159294"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Lin Mu","raw_affiliation_strings":["Computer Science and Mathematics Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee, United States of America"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Computer Science and Mathematics Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee, United States of America","institution_ids":["https://openalex.org/I1289243028"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5114375564","display_name":"Guo\u2010Wei Wei","orcid":"https://orcid.org/0000-0001-8132-5998","observed_orcids":["https://orcid.org/0000-0001-8132-5998"]},"institutions":[{"id":"https://openalex.org/I87216513","display_name":"Michigan State University","ror":"https://ror.org/05hs6h993","country_code":"US","type":"education","lineage":["https://openalex.org/I87216513"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Guo-Wei Wei","raw_affiliation_strings":["Department of Biochemistry and Molecular Biology, Michigan State University, East Lansing, Michigan, United States of America","Department of Electrical and Computer Engineering, Michigan State University, East Lansing, Michigan, United States of America","Department of Mathematics, Michigan State University, East Lansing, Michigan, United States of America"],"raw_orcid":"https://orcid.org/0000-0001-8132-5998","affiliations":[{"raw_affiliation_string":"Department of Biochemistry and Molecular Biology, Michigan State University, East Lansing, Michigan, United States of America","institution_ids":["https://openalex.org/I87216513"]},{"raw_affiliation_string":"Department of Electrical and Computer Engineering, Michigan State University, East Lansing, Michigan, United States of America","institution_ids":["https://openalex.org/I87216513"]},{"raw_affiliation_string":"Department of Mathematics, Michigan State University, East Lansing, Michigan, United States of America","institution_ids":["https://openalex.org/I87216513"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5114375564"],"corresponding_institution_ids":["https://openalex.org/I87216513"],"apc_list":{"value":3043,"currency":"USD","value_usd":3043},"apc_paid":{"value":3043,"currency":"USD","value_usd":3043},"fwci":17.2937,"has_fulltext":true,"cited_by_count":250,"citation_normalized_percentile":{"value":0.99596617,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":99,"max":100},"biblio":{"volume":"14","issue":"1","first_page":"e1005929","last_page":"e1005929"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.7261000275611877,"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":0.7261000275611877,"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/T12536","display_name":"Topological and Geometric Data Analysis","score":0.26589998602867126,"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/T12254","display_name":"Machine Learning in Bioinformatics","score":0.0008999999845400453,"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/algebraic-topology","display_name":"algebraic topology","score":0.9620000123977661},{"id":"https://openalex.org/keywords/persistent-homology","display_name":"persistent homology","score":0.9179999828338623},{"id":"https://openalex.org/keywords/wasserstein-distance","display_name":"Wasserstein distance","score":0.878000020980835},{"id":"https://openalex.org/keywords/protein-ligand-binding-affinity-prediction","display_name":"protein-ligand binding affinity prediction","score":0.9160000085830688},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"virtual screening","score":0.8320000171661377},{"id":"https://openalex.org/keywords/biomolecular-complexes","display_name":"biomolecular complexes","score":0.6729999780654907},{"id":"https://openalex.org/keywords/pdbbind","display_name":"PDBbind","score":0.5529999732971191}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5683339238166809},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.49837613105773926},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.48270153999328613},{"id":"https://openalex.org/C184720557","wikidata":"https://www.wikidata.org/wiki/Q7825049","display_name":"Topology (electrical circuits)","level":2,"score":0.48093196749687195},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.4365772306919098},{"id":"https://openalex.org/C9376300","wikidata":"https://www.wikidata.org/wiki/Q168817","display_name":"Algebraic number","level":2,"score":0.43333759903907776},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.37711113691329956},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.2711101770401001},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.270178884267807},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.2466883659362793},{"id":"https://openalex.org/C114614502","wikidata":"https://www.wikidata.org/wiki/Q76592","display_name":"Combinatorics","level":1,"score":0.11822128295898438},{"id":"https://openalex.org/C134306372","wikidata":"https://www.wikidata.org/wiki/Q7754","display_name":"Mathematical analysis","level":1,"score":0.0},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.0}],"mesh":[{"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":"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":"D008959","descriptor_name":"Models, Neurological","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009696","descriptor_name":"Nucleic Acids","qualifier_ui":"Q000737","qualifier_name":"chemistry","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":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","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":true},{"descriptor_ui":"D019540","descriptor_name":"Area Under Curve","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D025941","descriptor_name":"Protein Interaction Mapping","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":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":9,"locations":[{"id":"doi:10.1371/journal.pcbi.1005929","doi":"https://doi.org/10.1371/journal.pcbi.1005929","is_oa":true,"landing_page_url":"https://doi.org/10.1371/journal.pcbi.1005929","pdf_url":"https://journals.plos.org/ploscompbiol/article/file?id=10.1371/journal.pcbi.1005929&type=printable","source":{"id":"https://openalex.org/S86033158","display_name":"PLoS Computational Biology","issn_l":"1553-734X","issn":["1553-734X","1553-7358"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["anvur-scientific","ccf-b","cwts-core","doaj","dongbi-b","doyens","jufo-3","ki-jl-2","medline","norway-2","oarl","poland-140","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310315706","host_organization_name":"Public Library of Science","host_organization_lineage":["https://openalex.org/P4310315706"],"host_organization_lineage_names":["Public Library of Science"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"PLOS Computational Biology","raw_type":"journal-article"},{"id":"pmh:oai:europepmc.org:4701866","doi":null,"is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/5774846","pdf_url":null,"source":{"id":"https://openalex.org/S4306400806","display_name":"Europe PMC (PubMed Central)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1303153112","host_organization_name":"European Bioinformatics Institute","host_organization_lineage":["https://openalex.org/I1303153112"],"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":null,"raw_type":"Text"},{"id":"pmh:oai:pubmedcentral.nih.gov:5774846","doi":null,"is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/5774846","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"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":"PLoS Comput Biol","raw_type":"Text"},{"id":"pmid:29309403","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/29309403","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":"PLoS computational biology","raw_type":"Journal Article"},{"id":"pmh:oai:arXiv.org:1708.08135","doi":null,"is_oa":true,"landing_page_url":"http://arxiv.org/abs/1708.08135","pdf_url":"https://arxiv.org/pdf/1708.08135","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"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":"text"},{"id":"pmh:oai:osti.gov:1627253","doi":null,"is_oa":true,"landing_page_url":"https://www.osti.gov/biblio/1627253","pdf_url":"https://www.osti.gov/servlets/purl/1627253","source":{"id":"https://openalex.org/S4306402487","display_name":"OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I139351228","host_organization_name":"Office of Scientific and Technical Information","host_organization_lineage":["https://openalex.org/I139351228"],"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":null},{"id":"pmh:oai:RePEc:plo:pcbi00:1005929","doi":null,"is_oa":false,"landing_page_url":"https://journals.plos.org/ploscompbiol/article?id=10.1371/journal.pcbi.1005929","pdf_url":null,"source":{"id":"https://openalex.org/S4306401271","display_name":"RePEc: Research Papers in Economics","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I77793887","host_organization_name":"Federal Reserve Bank of St. Louis","host_organization_lineage":["https://openalex.org/I77793887"],"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":"article"},{"id":"pmh:oai:doaj.org/article:9c7a06ee9889405c83bb533a46aab93c","doi":null,"is_oa":true,"landing_page_url":"https://doaj.org/article/9c7a06ee9889405c83bb533a46aab93c","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":"PLoS Computational Biology, Vol 14, Iss 1, p e1005929 (2018)","raw_type":"article"},{"id":"doi:10.48550/arxiv.1708.08135","doi":"https://doi.org/10.48550/arxiv.1708.08135","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.1708.08135","pdf_url":null,"source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"article-journal"}],"best_oa_location":{"id":"doi:10.1371/journal.pcbi.1005929","doi":"https://doi.org/10.1371/journal.pcbi.1005929","is_oa":true,"landing_page_url":"https://doi.org/10.1371/journal.pcbi.1005929","pdf_url":"https://journals.plos.org/ploscompbiol/article/file?id=10.1371/journal.pcbi.1005929&type=printable","source":{"id":"https://openalex.org/S86033158","display_name":"PLoS Computational Biology","issn_l":"1553-734X","issn":["1553-734X","1553-7358"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["anvur-scientific","ccf-b","cwts-core","doaj","dongbi-b","doyens","jufo-3","ki-jl-2","medline","norway-2","oarl","poland-140","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310315706","host_organization_name":"Public Library of Science","host_organization_lineage":["https://openalex.org/P4310315706"],"host_organization_lineage_names":["Public Library of Science"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"PLOS Computational Biology","raw_type":"journal-article"},"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G3218379555","display_name":"III: Medium: Geometric and topological approaches to biomolecular structure and dynamics","funder_award_id":"1302285","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G5624993885","display_name":"Geometric and Topological Modeling and Computation of Biomolecular Structure, Function, and Dynamics","funder_award_id":"1721024","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"}],"funders":[{"id":"https://openalex.org/F4320306076","display_name":"National Science Foundation","ror":"https://ror.org/021nxhr62"},{"id":"https://openalex.org/F4320310016","display_name":"Michigan State University","ror":"https://ror.org/05hs6h993"},{"id":"https://openalex.org/F4320332431","display_name":"College of Engineering, Michigan State University","ror":"https://ror.org/05hs6h993"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2963833291.pdf","grobid_xml":"https://content.openalex.org/works/W2963833291.grobid-xml"},"referenced_works_count":138,"referenced_works":["https://openalex.org/W59496804","https://openalex.org/W95757166","https://openalex.org/W107886322","https://openalex.org/W560810340","https://openalex.org/W1127344334","https://openalex.org/W1481632020","https://openalex.org/W1498192489","https://openalex.org/W1527668355","https://openalex.org/W1527782499","https://openalex.org/W1593734523","https://openalex.org/W1602508341","https://openalex.org/W1655274992","https://openalex.org/W1671098680","https://openalex.org/W1686810756","https://openalex.org/W1738019091","https://openalex.org/W1798988541","https://openalex.org/W1803377658","https://openalex.org/W1840116729","https://openalex.org/W1880168459","https://openalex.org/W1960392612","https://openalex.org/W1967095911","https://openalex.org/W1967760180","https://openalex.org/W1970454523","https://openalex.org/W1973076897","https://openalex.org/W1981276685","https://openalex.org/W1988744515","https://openalex.org/W1991566301","https://openalex.org/W1993403967","https://openalex.org/W2002165972","https://openalex.org/W2002854257","https://openalex.org/W2006237128","https://openalex.org/W2008318377","https://openalex.org/W2009841182","https://openalex.org/W2013811182","https://openalex.org/W2020428772","https://openalex.org/W2022998385","https://openalex.org/W2023568862","https://openalex.org/W2024820200","https://openalex.org/W2025169823","https://openalex.org/W2026940923","https://openalex.org/W2027130342","https://openalex.org/W2028843689","https://openalex.org/W2036865416","https://openalex.org/W2037613900","https://openalex.org/W2038900692","https://openalex.org/W2043012057","https://openalex.org/W2045002050","https://openalex.org/W2046589863","https://openalex.org/W2046665435","https://openalex.org/W2047512439","https://openalex.org/W2049419548","https://openalex.org/W2053798192","https://openalex.org/W2056761334","https://openalex.org/W2056967669","https://openalex.org/W2058835307","https://openalex.org/W2062874539","https://openalex.org/W2063433923","https://openalex.org/W2071391326","https://openalex.org/W2076063813","https://openalex.org/W2078274249","https://openalex.org/W2083505163","https://openalex.org/W2087841994","https://openalex.org/W2091359669","https://openalex.org/W2093012474","https://openalex.org/W2093426296","https://openalex.org/W2093814531","https://openalex.org/W2096736341","https://openalex.org/W2097615985","https://openalex.org/W2100125011","https://openalex.org/W2101234009","https://openalex.org/W2102368730","https://openalex.org/W2103860533","https://openalex.org/W2104339857","https://openalex.org/W2105668062","https://openalex.org/W2106281763","https://openalex.org/W2110369778","https://openalex.org/W2113167159","https://openalex.org/W2113792310","https://openalex.org/W2114162221","https://openalex.org/W2122101130","https://openalex.org/W2124511088","https://openalex.org/W2127760066","https://openalex.org/W2130479394","https://openalex.org/W2131760256","https://openalex.org/W2134967712","https://openalex.org/W2135610119","https://openalex.org/W2137046086","https://openalex.org/W2142894028","https://openalex.org/W2144044408","https://openalex.org/W2145645041","https://openalex.org/W2148676644","https://openalex.org/W2149203023","https://openalex.org/W2149941548","https://openalex.org/W2158407067","https://openalex.org/W2160815625","https://openalex.org/W2161184224","https://openalex.org/W2163339655","https://openalex.org/W2163605009","https://openalex.org/W2165952775","https://openalex.org/W2168349010","https://openalex.org/W2176516200","https://openalex.org/W2176839263","https://openalex.org/W2184188583","https://openalex.org/W2189911347","https://openalex.org/W2253971223","https://openalex.org/W2271786311","https://openalex.org/W2335157483","https://openalex.org/W2384495648","https://openalex.org/W2387046089","https://openalex.org/W2394659355","https://openalex.org/W2399910970","https://openalex.org/W2478397084","https://openalex.org/W2481594651","https://openalex.org/W2526925775","https://openalex.org/W2569129743","https://openalex.org/W2571234092","https://openalex.org/W2594183968","https://openalex.org/W2604272474","https://openalex.org/W2604303204","https://openalex.org/W2610142609","https://openalex.org/W2725970836","https://openalex.org/W2733638363","https://openalex.org/W2741292700","https://openalex.org/W2913946465","https://openalex.org/W2919115771","https://openalex.org/W2963774785","https://openalex.org/W3013296173","https://openalex.org/W3013843370","https://openalex.org/W3140579943","https://openalex.org/W4233964287","https://openalex.org/W4234555707","https://openalex.org/W4250576551","https://openalex.org/W4251358505","https://openalex.org/W4251980118","https://openalex.org/W4253259493","https://openalex.org/W4253725485","https://openalex.org/W4302368174","https://openalex.org/W7103363508"],"related_works":["https://openalex.org/W4411725246","https://openalex.org/W2733638363","https://openalex.org/W4255730106","https://openalex.org/W2741292700","https://openalex.org/W3001282080","https://openalex.org/W6996985976","https://openalex.org/W2932771323","https://openalex.org/W2481594651","https://openalex.org/W3217646106","https://openalex.org/W3165234611"],"abstract_inverted_index":{"This":[0],"work":[1],"introduces":[2],"a":[3,59,97],"number":[4],"of":[5,25,51,63,68,99,107,128,164],"algebraic":[6],"topology":[7],"approaches,":[8],"including":[9,103],"multi-component":[10,38],"persistent":[11,14,36,39,56],"homology,":[12,15,37],"multi-level":[13],"and":[16,23,28,44,92,109,118,125,142,145,160,187],"electrostatic":[17],"persistence":[18,71],"for":[19,121],"the":[20,34,48,139,149,157,161,165,174],"representation,":[21],"characterization,":[22],"description":[24,62],"small":[26,129],"molecules":[27,91],"biomolecular":[29,52],"complexes.":[30],"In":[31],"contrast":[32],"to":[33,87,114,154],"conventional":[35],"homology":[40,57],"retains":[41],"critical":[42],"chemical":[43],"biological":[45],"information":[46,75],"during":[47],"topological":[49,61,77,80,167,176],"simplification":[50],"geometric":[53],"complexity.":[54],"Multi-level":[55],"enables":[58],"tailored":[60],"inter-":[64],"and/or":[65],"intra-molecular":[66],"interactions":[67],"interest.":[69],"Electrostatic":[70],"incorporates":[72],"partial":[73],"charge":[74],"into":[76],"invariants.":[78],"These":[79],"methods":[81,181],"are":[82,93,152],"paired":[83],"with":[84,96],"Wasserstein":[85],"distance":[86],"characterize":[88],"similarities":[89],"between":[90],"further":[94],"integrated":[95],"variety":[98],"machine":[100],"learning":[101,168,177],"algorithms,":[102],"k-nearest":[104],"neighbors,":[105],"ensemble":[106],"trees,":[108],"deep":[110],"convolutional":[111],"neural":[112],"networks,":[113],"manifest":[115],"their":[116],"descriptive":[117],"predictive":[119],"powers":[120],"protein-ligand":[122,136,183],"binding":[123,184],"analysis":[124],"virtual":[126],"screening":[127],"molecules.":[130],"Extensive":[131],"numerical":[132],"experiments":[133],"involving":[134],"4,414":[135],"complexes":[137],"from":[138],"PDBBind":[140],"database":[141,151],"128,374":[143],"ligand-target":[144],"decoy-target":[146],"pairs":[147],"in":[148,182],"DUD":[150],"performed":[153],"test":[155],"respectively":[156],"scoring":[158],"power":[159,163],"discriminatory":[162],"proposed":[166],"strategies.":[169],"It":[170],"is":[171],"demonstrated":[172],"that":[173],"present":[175],"outperforms":[178],"other":[179],"existing":[180],"affinity":[185],"prediction":[186],"ligand-decoy":[188],"discrimination.":[189]},"counts_by_year":[{"year":2026,"cited_by_count":21},{"year":2025,"cited_by_count":34},{"year":2024,"cited_by_count":28},{"year":2023,"cited_by_count":37},{"year":2022,"cited_by_count":35},{"year":2021,"cited_by_count":34},{"year":2020,"cited_by_count":36},{"year":2019,"cited_by_count":17},{"year":2018,"cited_by_count":8}],"updated_date":"2026-11-04T10:54:05.112534","created_date":"2019-07-30T00:00:00"}