{"id":"https://openalex.org/W4323308282","doi":"https://doi.org/10.1021/acs.jcim.2c01579","title":"To Design Scalable Free Energy Perturbation Networks, Optimal Is Not Enough","display_name":"To Design Scalable Free Energy Perturbation Networks, Optimal Is Not Enough","publication_year":2023,"publication_date":"2023-03-06","ids":{"openalex":"https://openalex.org/W4323308282","doi":"https://doi.org/10.1021/acs.jcim.2c01579","pmid":"https://pubmed.ncbi.nlm.nih.gov/36878475"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.2c01579","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.2c01579","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":true,"oa_status":"green","oa_url":"https://escholarship.org/content/qt8671b2rz/qt8671b2rz.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5023064807","display_name":"Mary Pitman","orcid":"https://orcid.org/0000-0002-2613-5769"},"institutions":[{"id":"https://openalex.org/I204250578","display_name":"University of California, Irvine","ror":"https://ror.org/04gyf1771","country_code":"US","type":"education","lineage":["https://openalex.org/I204250578"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Mary Pitman","raw_affiliation_strings":["Department of Pharmacy & Pharmaceutical Sciences, University of California, Irvine, California 92697, United States"],"affiliations":[{"raw_affiliation_string":"Department of Pharmacy & Pharmaceutical Sciences, University of California, Irvine, California 92697, United States","institution_ids":["https://openalex.org/I204250578"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5041724634","display_name":"David F. Hahn","orcid":"https://orcid.org/0000-0003-2830-6880"},"institutions":[{"id":"https://openalex.org/I137982388","display_name":"Janssen (Belgium)","ror":"https://ror.org/04yzcpd71","country_code":"BE","type":"company","lineage":["https://openalex.org/I1330063522","https://openalex.org/I137982388"]}],"countries":["BE"],"is_corresponding":false,"raw_author_name":"David F. Hahn","raw_affiliation_strings":["Computational Chemistry, Janssen Research & Development, Turnhoutseweg 30, Beerse, B-2340, Belgium"],"affiliations":[{"raw_affiliation_string":"Computational Chemistry, Janssen Research & Development, Turnhoutseweg 30, Beerse, B-2340, Belgium","institution_ids":["https://openalex.org/I137982388"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5022201149","display_name":"Gary Tresadern","orcid":"https://orcid.org/0000-0002-4801-1644"},"institutions":[{"id":"https://openalex.org/I137982388","display_name":"Janssen (Belgium)","ror":"https://ror.org/04yzcpd71","country_code":"BE","type":"company","lineage":["https://openalex.org/I1330063522","https://openalex.org/I137982388"]}],"countries":["BE"],"is_corresponding":false,"raw_author_name":"Gary Tresadern","raw_affiliation_strings":["Computational Chemistry, Janssen Research & Development, Turnhoutseweg 30, Beerse, B-2340, Belgium"],"affiliations":[{"raw_affiliation_string":"Computational Chemistry, Janssen Research & Development, Turnhoutseweg 30, Beerse, B-2340, Belgium","institution_ids":["https://openalex.org/I137982388"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5007496868","display_name":"David L. Mobley","orcid":"https://orcid.org/0000-0002-1083-5533"},"institutions":[{"id":"https://openalex.org/I204250578","display_name":"University of California, Irvine","ror":"https://ror.org/04gyf1771","country_code":"US","type":"education","lineage":["https://openalex.org/I204250578"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"David L. Mobley","raw_affiliation_strings":["Department of Chemistry, University of California, Irvine, California 92697, United States","Department of Pharmacy & Pharmaceutical Sciences, University of California, Irvine, California 92697, United States"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of California, Irvine, California 92697, United States","institution_ids":["https://openalex.org/I204250578"]},{"raw_affiliation_string":"Department of Pharmacy & Pharmaceutical Sciences, University of California, Irvine, California 92697, United States","institution_ids":["https://openalex.org/I204250578"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5007496868"],"corresponding_institution_ids":["https://openalex.org/I204250578"],"apc_list":null,"apc_paid":null,"fwci":2.9315,"has_fulltext":true,"cited_by_count":15,"citation_normalized_percentile":{"value":0.92273994,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":96,"max":98},"biblio":{"volume":"63","issue":"6","first_page":"1776","last_page":"1793"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9997000098228455,"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":0.9997000098228455,"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":0.9939000010490417,"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/T10621","display_name":"Gene Regulatory Network Analysis","score":0.9890999794006348,"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/computer-science","display_name":"Computer science","score":0.6728256344795227},{"id":"https://openalex.org/keywords/heuristics","display_name":"Heuristics","score":0.6478495597839355},{"id":"https://openalex.org/keywords/scalability","display_name":"Scalability","score":0.5823388695716858},{"id":"https://openalex.org/keywords/mathematical-optimization","display_name":"Mathematical optimization","score":0.4131316840648651},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.4034048020839691},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.3999840021133423},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.17770996689796448}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6728256344795227},{"id":"https://openalex.org/C127705205","wikidata":"https://www.wikidata.org/wiki/Q5748245","display_name":"Heuristics","level":2,"score":0.6478495597839355},{"id":"https://openalex.org/C48044578","wikidata":"https://www.wikidata.org/wiki/Q727490","display_name":"Scalability","level":2,"score":0.5823388695716858},{"id":"https://openalex.org/C126255220","wikidata":"https://www.wikidata.org/wiki/Q141495","display_name":"Mathematical optimization","level":1,"score":0.4131316840648651},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.4034048020839691},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.3999840021133423},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.17770996689796448},{"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/C77088390","wikidata":"https://www.wikidata.org/wiki/Q8513","display_name":"Database","level":1,"score":0.0}],"mesh":[{"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":"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":"D011446","descriptor_name":"Prospective Studies","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011446","descriptor_name":"Prospective Studies","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011446","descriptor_name":"Prospective Studies","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011446","descriptor_name":"Prospective Studies","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011446","descriptor_name":"Prospective Studies","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":"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":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019277","descriptor_name":"Entropy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019277","descriptor_name":"Entropy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019277","descriptor_name":"Entropy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019277","descriptor_name":"Entropy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019277","descriptor_name":"Entropy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","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},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","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},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":4,"locations":[{"id":"doi:10.1021/acs.jcim.2c01579","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.2c01579","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:36878475","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/36878475","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},{"id":"pmh:oai:escholarship.org:ark:/13030/qt8671b2rz","is_oa":true,"landing_page_url":"https://escholarship.org/uc/item/8671b2rz","pdf_url":"https://escholarship.org/content/qt8671b2rz/qt8671b2rz.pdf","source":{"id":"https://openalex.org/S4306400115","display_name":"eScholarship (California Digital Library)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I2801248553","host_organization_name":"California Digital Library","host_organization_lineage":["https://openalex.org/I2801248553"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Chemical Information and Modeling, vol 63, iss 6","raw_type":"article"},{"id":"pmh:oai:pubmedcentral.nih.gov:10547263","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/10547263","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC10547263/pdf/nihms-1930089.pdf","source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","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":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Chem Inf Model","raw_type":"Text"}],"best_oa_location":{"id":"pmh:oai:escholarship.org:ark:/13030/qt8671b2rz","is_oa":true,"landing_page_url":"https://escholarship.org/uc/item/8671b2rz","pdf_url":"https://escholarship.org/content/qt8671b2rz/qt8671b2rz.pdf","source":{"id":"https://openalex.org/S4306400115","display_name":"eScholarship (California Digital Library)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I2801248553","host_organization_name":"California Digital Library","host_organization_lineage":["https://openalex.org/I2801248553"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Chemical Information and Modeling, vol 63, iss 6","raw_type":"article"},"sustainable_development_goals":[{"display_name":"Affordable and clean energy","score":0.6000000238418579,"id":"https://metadata.un.org/sdg/7"}],"awards":[{"id":"https://openalex.org/G2492492507","display_name":null,"funder_award_id":"2136142","funder_id":"https://openalex.org/F4320337393","funder_display_name":"Division of Chemistry"},{"id":"https://openalex.org/G3016486038","display_name":null,"funder_award_id":"2136142","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G4033479444","display_name":null,"funder_award_id":"GM108889","funder_id":"https://openalex.org/F4320332161","funder_display_name":"National Institutes of Health"},{"id":"https://openalex.org/G4972120050","display_name":null,"funder_award_id":"CHE-2136142","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G7908228807","display_name":null,"funder_award_id":"Molecular","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G848032724","display_name":null,"funder_award_id":"Science","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G8872324987","display_name":null,"funder_award_id":"CHE-2136142","funder_id":"https://openalex.org/F4320337393","funder_display_name":"Division of Chemistry"}],"funders":[{"id":"https://openalex.org/F4320306076","display_name":"National Science Foundation","ror":"https://ror.org/021nxhr62"},{"id":"https://openalex.org/F4320332161","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88"},{"id":"https://openalex.org/F4320337393","display_name":"Division of Chemistry","ror":"https://ror.org/01ar8dr59"},{"id":"https://openalex.org/F4320337601","display_name":"Janssen Pharmaceuticals","ror":"https://ror.org/03qd7mz70"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4323308282.pdf","grobid_xml":"https://content.openalex.org/works/W4323308282.grobid-xml"},"referenced_works_count":47,"referenced_works":["https://openalex.org/W10031511","https://openalex.org/W1536617987","https://openalex.org/W1972482761","https://openalex.org/W1994292819","https://openalex.org/W2006121606","https://openalex.org/W2021735138","https://openalex.org/W2027523908","https://openalex.org/W2066907464","https://openalex.org/W2081775931","https://openalex.org/W2093755925","https://openalex.org/W2096883126","https://openalex.org/W2097749765","https://openalex.org/W2118746565","https://openalex.org/W2132720896","https://openalex.org/W2139823471","https://openalex.org/W2140841928","https://openalex.org/W2146162554","https://openalex.org/W2151746580","https://openalex.org/W2154670681","https://openalex.org/W2155554859","https://openalex.org/W2156549096","https://openalex.org/W2208284559","https://openalex.org/W2323942455","https://openalex.org/W2431497588","https://openalex.org/W2498631646","https://openalex.org/W2517047459","https://openalex.org/W2794694420","https://openalex.org/W2955362557","https://openalex.org/W2981128300","https://openalex.org/W2982437619","https://openalex.org/W2985021042","https://openalex.org/W2990010612","https://openalex.org/W3047663514","https://openalex.org/W3095693951","https://openalex.org/W3111206976","https://openalex.org/W3132743969","https://openalex.org/W3133835351","https://openalex.org/W3135702490","https://openalex.org/W3136297163","https://openalex.org/W3170382704","https://openalex.org/W3173713405","https://openalex.org/W3180820756","https://openalex.org/W3198880143","https://openalex.org/W4297914802","https://openalex.org/W4299798163","https://openalex.org/W4312512934","https://openalex.org/W4313128019"],"related_works":["https://openalex.org/W2280422768","https://openalex.org/W3143197806","https://openalex.org/W4252555497","https://openalex.org/W3121175838","https://openalex.org/W3016293053","https://openalex.org/W2051487156","https://openalex.org/W1690653314","https://openalex.org/W2401723157","https://openalex.org/W2065055572","https://openalex.org/W2784269775"],"abstract_inverted_index":{"Drug":[0],"discovery":[1,287],"is":[2,161,227],"accelerated":[3],"with":[4,129,211,260],"computational":[5,91,285],"methods":[6],"such":[7],"as":[8,197],"alchemical":[9,54,142,186],"simulations":[10,22,31],"to":[11,32,85,230,279],"estimate":[12],"ligand":[13,82],"affinities.":[14],"In":[15,218],"particular,":[16],"relative":[17,264],"binding":[18],"free":[19,79],"energy":[20,80],"(RBFE)":[21],"are":[23],"beneficial":[24],"for":[25,140,151,188,253,258,284,292],"lead":[26],"optimization.":[27],"To":[28],"use":[29],"RBFE":[30],"compare":[33],"prospective":[34],"ligands":[35,49,127,193],"<i>in":[36],"silico</i>,":[37],"researchers":[38],"first":[39],"plan":[40,182],"the":[41,63,71,74,78,87,96,156,189,203,215,270,273],"simulation":[42],"experiment,":[43],"using":[44],"graphs":[45,69,125,208],"where":[46],"nodes":[47],"represent":[48,53],"and":[50,120,194,246,288],"graph":[51,173],"edges":[52],"transformations":[55,187],"between":[56],"ligands.":[57],"Recent":[58],"work":[59],"demonstrated":[60],"that":[61,150,169,237],"optimizing":[62],"statistical":[64],"architecture":[65],"of":[66,73,81,90,146,154,158,192,205,214,269,272],"these":[67,147],"perturbation":[68,143,159,282],"improves":[70],"accuracy":[72],"predicted":[75],"changes":[76],"in":[77,176],"binding.":[83],"Therefore,":[84],"improve":[86],"success":[88],"rate":[89],"drug":[92,286],"discovery,":[93],"we":[94,136,250],"present":[95,137],"open-source":[97],"software":[98],"package":[99],"High":[100],"Information":[101],"Mapper":[102,111],"(HiMap)\u2500a":[103],"new":[104],"take":[105],"on":[106],"its":[107],"predecessor,":[108],"Lead":[109],"Optimization":[110],"(LOMAP).":[112],"HiMap":[113],"removes":[114],"heuristics":[115],"decisions":[116],"from":[117],"design":[118,134,281],"selection":[119],"instead":[121],"finds":[122],"statistically":[123],"optimal":[124,133,207,238],"over":[126],"clustered":[128],"machine":[130],"learning.":[131],"Beyond":[132],"generation,":[135],"theoretical":[138],"insights":[139],"designing":[141],"maps.":[144],"Some":[145],"results":[148,276],"include":[149],"<i>n</i>":[152],"number":[153,191],"nodes,":[155],"precision":[157],"maps":[160,283],"stable":[162],"at":[163],"<i>n</i>\u00b7ln(<i>n</i>)":[164],"edges.":[165,195],"This":[166],"result":[167,175],"indicates":[168],"even":[170,206],"an":[171,222],"\"optimal\"":[172],"can":[174],"unexpectedly":[177],"high":[178],"errors":[179],"if":[180],"a":[181,198,261],"includes":[183],"too":[184],"few":[185],"given":[190],"And,":[196],"study":[199],"compares":[200],"more":[201,242],"ligands,":[202],"performance":[204],"will":[209,240],"deteriorate":[210],"linear":[212],"scaling":[213],"edge":[216],"count.":[217],"this":[219],"sense,":[220],"ensuring":[221],"A-":[223],"or":[224],"D-optimal":[225],"topology":[226],"not":[228],"enough":[229],"produce":[231],"robust":[232],"errors.":[233],"We":[234],"additionally":[235],"find":[236],"designs":[239,259],"converge":[241],"rapidly":[243],"than":[244],"radial":[245],"LOMAP":[247],"designs.":[248],"Moreover,":[249],"derive":[251],"bounds":[252],"how":[254,278],"clustering":[255],"reduces":[256],"cost":[257],"constant":[262],"expected":[263],"error":[265],"per":[266],"cluster,":[267],"invariant":[268],"size":[271],"design.":[274,294],"These":[275],"inform":[277],"best":[280],"have":[289],"broader":[290],"implications":[291],"experimental":[293]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":5},{"year":2024,"cited_by_count":5},{"year":2023,"cited_by_count":4}],"updated_date":"2026-04-16T15:07:20.185449","created_date":"2025-10-10T00:00:00"}