{"id":"https://openalex.org/W7225646396","doi":"https://doi.org/10.5281/zenodo.24090373","title":"chain to loop: cost-aware value-of-information scheduling for cyclic-peptide discovery","display_name":"chain to loop: cost-aware value-of-information scheduling for cyclic-peptide discovery","publication_year":2026,"publication_date":"2026-11-09","ids":{"openalex":"https://openalex.org/W7225646396","doi":"https://doi.org/10.5281/zenodo.24090373"},"language":"en","primary_location":{"id":"doi:10.5281/zenodo.24090373","doi":"https://doi.org/10.5281/zenodo.24090373","is_oa":true,"landing_page_url":"https://doi.org/10.5281/zenodo.24090373","pdf_url":null,"source":{"id":"https://openalex.org/S4306400562","display_name":"Zenodo (CERN European Organization for Nuclear Research)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I67311998","host_organization_name":"European Organization for Nuclear Research","host_organization_lineage":["https://openalex.org/I67311998"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"article-journal"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["datacite"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://doi.org/10.5281/zenodo.24090373","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5138262802","display_name":"Yaoyun Zhang","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Zhang, Yaoyun","raw_affiliation_strings":["BioMate AI"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"BioMate AI","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5005579107","display_name":"Xingyao Li","orcid":"https://orcid.org/0000-0002-9820-8664","observed_orcids":["https://orcid.org/0000-0002-9820-8664"]},"institutions":[{"id":"https://openalex.org/I1343551460","display_name":"The University of Texas MD Anderson Cancer Center","ror":"https://ror.org/04twxam07","country_code":"US","type":"healthcare","lineage":["https://openalex.org/I1343551460"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Xingyao, Li","raw_affiliation_strings":["Department of Gastrointestinal Medical Oncology, The University of Texas MD Anderson Cancer Center, Houston"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Gastrointestinal Medical Oncology, The University of Texas MD Anderson Cancer Center, Houston","institution_ids":["https://openalex.org/I1343551460"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5161334771","display_name":"Yuhan Zhang","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I1313298211","display_name":"St. Jude Children's Research Hospital","ror":"https://ror.org/02r3e0967","country_code":"US","type":"healthcare","lineage":["https://openalex.org/I1313298211","https://openalex.org/I2802152183"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Zhang, Yuhan","raw_affiliation_strings":["Department of Structural Biology, St. Jude Children's Research Hospital, Memphis"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Structural Biology, St. Jude Children's Research Hospital, Memphis","institution_ids":["https://openalex.org/I1313298211"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5161307784","display_name":"Andrew Dike","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Dike, Andrew","raw_affiliation_strings":["BioMate AI"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"BioMate AI","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.0,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"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":0.9663000106811523,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9663000106811523,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10911","display_name":"Chemical Synthesis and Analysis","score":0.023399999365210533,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.0015999999595806003,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/drug-discovery","display_name":"drug discovery","score":0.4480000138282776},{"id":"https://openalex.org/keywords/binding-affinity","display_name":"binding affinity","score":0.8050000071525574},{"id":"https://openalex.org/keywords/uncertainty-reduction","display_name":"uncertainty reduction","score":0.5590000152587891},{"id":"https://openalex.org/keywords/laboratory-automation","display_name":"laboratory automation","score":0.39399999380111694}],"concepts":[{"id":"https://openalex.org/C34146451","wikidata":"https://www.wikidata.org/wiki/Q5048094","display_name":"Cascade","level":2,"score":0.6187000274658203},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5842999815940857},{"id":"https://openalex.org/C206729178","wikidata":"https://www.wikidata.org/wiki/Q2271896","display_name":"Scheduling (production processes)","level":2,"score":0.5712000131607056},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.39809998869895935},{"id":"https://openalex.org/C55416958","wikidata":"https://www.wikidata.org/wiki/Q6206757","display_name":"Job shop scheduling","level":3,"score":0.32919999957084656},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.29600000381469727},{"id":"https://openalex.org/C126255220","wikidata":"https://www.wikidata.org/wiki/Q141495","display_name":"Mathematical optimization","level":1,"score":0.27250000834465027},{"id":"https://openalex.org/C79403827","wikidata":"https://www.wikidata.org/wiki/Q3988","display_name":"Real-time computing","level":1,"score":0.2718000113964081},{"id":"https://openalex.org/C193244246","wikidata":"https://www.wikidata.org/wiki/Q5432696","display_name":"False discovery rate","level":3,"score":0.2703999876976013},{"id":"https://openalex.org/C160920958","wikidata":"https://www.wikidata.org/wiki/Q7662746","display_name":"Synthetic data","level":2,"score":0.26739999651908875},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.25859999656677246},{"id":"https://openalex.org/C77553402","wikidata":"https://www.wikidata.org/wiki/Q13222579","display_name":"Upper and lower bounds","level":2,"score":0.25589999556541443}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.5281/zenodo.24090373","doi":"https://doi.org/10.5281/zenodo.24090373","is_oa":true,"landing_page_url":"https://doi.org/10.5281/zenodo.24090373","pdf_url":null,"source":{"id":"https://openalex.org/S4306400562","display_name":"Zenodo (CERN European Organization for Nuclear Research)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I67311998","host_organization_name":"European Organization for Nuclear Research","host_organization_lineage":["https://openalex.org/I67311998"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"article-journal"},{"id":"doi:10.5281/zenodo.24090374","doi":"https://doi.org/10.5281/zenodo.24090374","is_oa":true,"landing_page_url":"https://doi.org/10.5281/zenodo.24090374","pdf_url":null,"source":{"id":"https://openalex.org/S4306400562","display_name":"Zenodo (CERN European Organization for Nuclear Research)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I67311998","host_organization_name":"European Organization for Nuclear Research","host_organization_lineage":["https://openalex.org/I67311998"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"article-journal"},{"id":"doi:10.5281/zenodo.24114054","doi":"https://doi.org/10.5281/zenodo.24114054","is_oa":true,"landing_page_url":"https://doi.org/10.5281/zenodo.24114054","pdf_url":null,"source":{"id":"https://openalex.org/S4306400562","display_name":"Zenodo (CERN European Organization for Nuclear Research)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I67311998","host_organization_name":"European Organization for Nuclear Research","host_organization_lineage":["https://openalex.org/I67311998"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"article-journal"},{"id":"doi:10.5281/zenodo.24114055","doi":"https://doi.org/10.5281/zenodo.24114055","is_oa":true,"landing_page_url":"https://doi.org/10.5281/zenodo.24114055","pdf_url":null,"source":{"id":"https://openalex.org/S4306400562","display_name":"Zenodo (CERN European Organization for Nuclear Research)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I67311998","host_organization_name":"European Organization for Nuclear Research","host_organization_lineage":["https://openalex.org/I67311998"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"article-journal"}],"best_oa_location":{"id":"doi:10.5281/zenodo.24090373","doi":"https://doi.org/10.5281/zenodo.24090373","is_oa":true,"landing_page_url":"https://doi.org/10.5281/zenodo.24090373","pdf_url":null,"source":{"id":"https://openalex.org/S4306400562","display_name":"Zenodo (CERN European Organization for Nuclear Research)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I67311998","host_organization_name":"European Organization for Nuclear Research","host_organization_lineage":["https://openalex.org/I67311998"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"article-journal"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W7202037526","https://openalex.org/W2034658816","https://openalex.org/W1975962137","https://openalex.org/W2166200878","https://openalex.org/W2110098897","https://openalex.org/W7162952657","https://openalex.org/W7098081094","https://openalex.org/W6990663191","https://openalex.org/W2545260869","https://openalex.org/W2259678551"],"abstract_inverted_index":{"Drug":[0],"discovery":[1,141,249],"screens":[2],"candidate":[3,53,172],"molecules":[4,148,269],"through":[5,20],"a":[6,12,30,46,69,86,98,106,190,198,238],"cascade":[7,168,241],"of":[8,39,65,85,129],"assays":[9],"rather":[10,89,209],"than":[11,90,210],"single":[13,87],"test":[14,55],"\u2014":[15,33,68,143,162,246],"from":[16,173],"cheap":[17],"property":[18],"predictors":[19],"docking,":[21],"molecular":[22],"dynamics":[23],"and":[24,29,152,188,207,225,247],"free-energy":[25],"perturbation":[26],"to":[27,54,60,96,177,222,229,235,257,263],"synthesis":[28],"wet-lab":[31],"measurement":[32],"whose":[34],"costs":[35],"differ":[36],"by":[37,184,189],"orders":[38],"magnitude.":[40],"As":[41],"these":[42],"pipelines":[43],"become":[44],"automated,":[45],"platform":[47],"must":[48,100],"decide":[49],"not":[50,232],"only":[51,233],"which":[52,58,97],"next":[56,63],"but":[57],"assay":[59,176],"spend":[61,258],"the":[62,92,119,166,174,178,214,218,268],"unit":[64,128],"budget":[66],"on":[67],"scheduling":[70,164],"question":[71],"that":[72,122,169],"is":[73,80,202],"usually":[74],"ignored.":[75],"What":[76],"little":[77],"evidence":[78],"exists":[79],"measured":[81],"across":[82,91,149,159,204],"repeated":[83],"runs":[84,170],"method":[88],"laboratories":[93,206,224],"or":[94],"targets":[95,161,208],"result":[99],"generalise.":[101],"Here":[102],"we":[103],"ask":[104],"whether":[105,217],"cost-aware":[107],"value-of-information":[108],"(VOI)":[109],"policy":[110],"can":[111],"do":[112],"better:":[113],"at":[114],"each":[115,171,196,259],"step":[116],"it":[117],"chooses":[118],"candidate-and-assay":[120],"pair":[121],"most":[123],"reduces":[124],"advance-or-kill":[125],"uncertainty":[126],"per":[127],"cost.":[130],"The":[131],"preliminary":[132],"experimental":[133],"results":[134],"are":[135],"promising.":[136],"On":[137],"two":[138],"real":[139],"cyclic-peptide":[140],"cascades":[142],"PAMPA":[144],"permeability":[145,187],"for":[146,156,186,193],"715":[147],"27":[150],"laboratories,":[151,254],"K\u1d62":[153],"binding":[154,194],"affinity":[155],"1,964":[157],"compounds":[158],"40":[160],"VOI":[163],"beat":[165],"standard":[167],"cheapest":[175],"dearest,":[179],"raising":[180],"cost-weighted":[181],"top-decile":[182],"yield":[183],"0.201":[185],"positive":[191],"margin":[192],"(0.080),":[195],"beating":[197],"random":[199],"baseline.":[200],"Significance":[201],"judged":[203],"whole":[205],"individual":[211],"molecules,":[212],"so":[213],"gains":[215],"reflect":[216],"advantage":[219],"carries":[220],"over":[221],"new":[223],"targets.":[226],"Choosing":[227],"what":[228,234],"measure":[230],"next,":[231],"make,":[236],"turns":[237],"fixed":[239],"validation":[240],"into":[242],"an":[243],"adaptive":[244],"one":[245],"as":[248,265,267],"moves":[250],"toward":[251],"self-":[252],"driving":[253],"deciding":[255],"where":[256],"experiment":[260],"may":[261],"come":[262],"matter":[264],"much":[266],"proposed.":[270]},"counts_by_year":[],"updated_date":"2026-11-11T12:16:26.678958","created_date":"2026-11-10T00:00:00"}