{"id":"https://openalex.org/W4400913965","doi":"https://doi.org/10.1186/s13321-024-00879-0","title":"Estimating the synthetic accessibility of molecules with building block and reaction-aware SAScore","display_name":"Estimating the synthetic accessibility of molecules with building block and reaction-aware SAScore","publication_year":2024,"publication_date":"2024-07-23","ids":{"openalex":"https://openalex.org/W4400913965","doi":"https://doi.org/10.1186/s13321-024-00879-0","pmid":"https://pubmed.ncbi.nlm.nih.gov/39044299"},"language":"en","primary_location":{"id":"doi:10.1186/s13321-024-00879-0","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-024-00879-0","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-024-00879-0","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-024-00879-0","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5063723827","display_name":"Shuan Chen","orcid":"https://orcid.org/0000-0002-5528-5272"},"institutions":[{"id":"https://openalex.org/I139264467","display_name":"Seoul National University","ror":"https://ror.org/04h9pn542","country_code":"KR","type":"education","lineage":["https://openalex.org/I139264467"]},{"id":"https://openalex.org/I4210092510","display_name":"National University","ror":"https://ror.org/003r3cg42","country_code":"SD","type":"education","lineage":["https://openalex.org/I4210092510"]}],"countries":["KR","SD"],"is_corresponding":true,"raw_author_name":"Shuan Chen","raw_affiliation_strings":["Department of Chemical and Biological Engineering, Seoul National University, 1 Gwanak-ro, Gwanak-gu, Seoul, 08826, South Korea","Institute of Chemical Processes, Seoul National University, 1 Gwanak-ro, Gwanak-gu, Seoul, 08826, South Korea"],"affiliations":[{"raw_affiliation_string":"Department of Chemical and Biological Engineering, Seoul National University, 1 Gwanak-ro, Gwanak-gu, Seoul, 08826, South Korea","institution_ids":["https://openalex.org/I139264467"]},{"raw_affiliation_string":"Institute of Chemical Processes, Seoul National University, 1 Gwanak-ro, Gwanak-gu, Seoul, 08826, South Korea","institution_ids":["https://openalex.org/I4210092510","https://openalex.org/I139264467"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5090795969","display_name":"Yousung Jung","orcid":"https://orcid.org/0000-0003-2615-8394"},"institutions":[{"id":"https://openalex.org/I139264467","display_name":"Seoul National University","ror":"https://ror.org/04h9pn542","country_code":"KR","type":"education","lineage":["https://openalex.org/I139264467"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Yousung Jung","raw_affiliation_strings":["Department of Chemical and Biological Engineering, Seoul National University, 1 Gwanak-ro, Gwanak-gu, Seoul, 08826, South Korea. yousung.jung@snu.ac.kr","Institute of Chemical Processes, Seoul National University, 1 Gwanak-ro, Gwanak-gu, Seoul, 08826, South Korea. yousung.jung@snu.ac.kr","Institute of Engineering Research, Seoul National University, 1 Gwanak-ro, Gwanak-gu, Seoul, 08826, South Korea. yousung.jung@snu.ac.kr","Department of Chemical and Biological Engineering, Seoul National University, 1 Gwanak-ro, Gwanak-gu, Seoul, 08826, South Korea"],"affiliations":[{"raw_affiliation_string":"Department of Chemical and Biological Engineering, Seoul National University, 1 Gwanak-ro, Gwanak-gu, Seoul, 08826, South Korea. yousung.jung@snu.ac.kr","institution_ids":[]},{"raw_affiliation_string":"Institute of Chemical Processes, Seoul National University, 1 Gwanak-ro, Gwanak-gu, Seoul, 08826, South Korea. yousung.jung@snu.ac.kr","institution_ids":[]},{"raw_affiliation_string":"Institute of Engineering Research, Seoul National University, 1 Gwanak-ro, Gwanak-gu, Seoul, 08826, South Korea. yousung.jung@snu.ac.kr","institution_ids":[]},{"raw_affiliation_string":"Department of Chemical and Biological Engineering, Seoul National University, 1 Gwanak-ro, Gwanak-gu, Seoul, 08826, South Korea","institution_ids":["https://openalex.org/I139264467"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5063723827"],"corresponding_institution_ids":["https://openalex.org/I139264467","https://openalex.org/I4210092510"],"apc_list":{"value":1290,"currency":"GBP","value_usd":1582},"apc_paid":{"value":1290,"currency":"GBP","value_usd":1582},"fwci":9.5042,"has_fulltext":true,"cited_by_count":27,"citation_normalized_percentile":{"value":0.98536858,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":99,"max":100},"biblio":{"volume":"16","issue":"1","first_page":"83","last_page":"83"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998000264167786,"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":0.9998000264167786,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9997000098228455,"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"}},{"id":"https://openalex.org/T13180","display_name":"Chemistry and Chemical Engineering","score":0.9546999931335449,"subfield":{"id":"https://openalex.org/subfields/2304","display_name":"Environmental Chemistry"},"field":{"id":"https://openalex.org/fields/23","display_name":"Environmental Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.7612720131874084},{"id":"https://openalex.org/keywords/block","display_name":"Block (permutation group theory)","score":0.69671630859375},{"id":"https://openalex.org/keywords/program-synthesis","display_name":"Program synthesis","score":0.5276557207107544},{"id":"https://openalex.org/keywords/identification","display_name":"Identification (biology)","score":0.5225552916526794},{"id":"https://openalex.org/keywords/synthetic-data","display_name":"Synthetic data","score":0.48898112773895264},{"id":"https://openalex.org/keywords/task","display_name":"Task (project management)","score":0.44681409001350403},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.32615259289741516},{"id":"https://openalex.org/keywords/systems-engineering","display_name":"Systems engineering","score":0.15256646275520325},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.09171003103256226}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7612720131874084},{"id":"https://openalex.org/C2777210771","wikidata":"https://www.wikidata.org/wiki/Q4927124","display_name":"Block (permutation group theory)","level":2,"score":0.69671630859375},{"id":"https://openalex.org/C2776937632","wikidata":"https://www.wikidata.org/wiki/Q4117718","display_name":"Program synthesis","level":2,"score":0.5276557207107544},{"id":"https://openalex.org/C116834253","wikidata":"https://www.wikidata.org/wiki/Q2039217","display_name":"Identification (biology)","level":2,"score":0.5225552916526794},{"id":"https://openalex.org/C160920958","wikidata":"https://www.wikidata.org/wiki/Q7662746","display_name":"Synthetic data","level":2,"score":0.48898112773895264},{"id":"https://openalex.org/C2780451532","wikidata":"https://www.wikidata.org/wiki/Q759676","display_name":"Task (project management)","level":2,"score":0.44681409001350403},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.32615259289741516},{"id":"https://openalex.org/C201995342","wikidata":"https://www.wikidata.org/wiki/Q682496","display_name":"Systems engineering","level":1,"score":0.15256646275520325},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.09171003103256226},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.0},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.0},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0},{"id":"https://openalex.org/C59822182","wikidata":"https://www.wikidata.org/wiki/Q441","display_name":"Botany","level":1,"score":0.0}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1186/s13321-024-00879-0","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-024-00879-0","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-024-00879-0","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},{"id":"pmid:39044299","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/39044299","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 cheminformatics","raw_type":null},{"id":"pmh:oai:pubmedcentral.nih.gov:11267797","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/11267797","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC11267797/pdf/13321_2024_Article_879.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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Cheminform","raw_type":"Text"},{"id":"pmh:oai:doaj.org/article:17fc9bed62594249bce214abe55040f0","is_oa":true,"landing_page_url":"https://doaj.org/article/17fc9bed62594249bce214abe55040f0","pdf_url":null,"source":{"id":"https://openalex.org/S112646816","display_name":"SHILAP Revista de lepidopterolog\u00eda","issn_l":"0300-5267","issn":["0300-5267","2340-4078"],"is_oa":true,"is_in_doaj":true,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Cheminformatics, Vol 16, Iss 1, Pp 1-10 (2024)","raw_type":"article"}],"best_oa_location":{"id":"doi:10.1186/s13321-024-00879-0","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-024-00879-0","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-024-00879-0","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"sustainable_development_goals":[{"score":0.5899999737739563,"display_name":"Sustainable cities and communities","id":"https://metadata.un.org/sdg/11"}],"awards":[{"id":"https://openalex.org/G3598079552","display_name":null,"funder_award_id":"RS-2021-II211343","funder_id":"https://openalex.org/F4320335489","funder_display_name":"Institute for Information and Communications Technology Promotion"},{"id":"https://openalex.org/G6072120315","display_name":null,"funder_award_id":"funded","funder_id":"https://openalex.org/F4320335489","funder_display_name":"Institute for Information and Communications Technology Promotion"}],"funders":[{"id":"https://openalex.org/F4320335489","display_name":"Institute for Information and Communications Technology Promotion","ror":"https://ror.org/01g0hqq23"},{"id":"https://openalex.org/F4320336769","display_name":"Institute of Engineering Research, Seoul National University","ror":null}],"has_content":{"pdf":true,"grobid_xml":false},"content_urls":{"pdf":"https://content.openalex.org/works/W4400913965.pdf"},"referenced_works_count":34,"referenced_works":["https://openalex.org/W29374554","https://openalex.org/W1583837637","https://openalex.org/W1757990252","https://openalex.org/W1971069133","https://openalex.org/W1974229648","https://openalex.org/W1988037271","https://openalex.org/W2065628532","https://openalex.org/W2114704115","https://openalex.org/W2117996566","https://openalex.org/W2160592148","https://openalex.org/W2558999090","https://openalex.org/W2799620402","https://openalex.org/W2883583109","https://openalex.org/W2900694120","https://openalex.org/W2913954081","https://openalex.org/W2950955377","https://openalex.org/W2953128081","https://openalex.org/W2971060656","https://openalex.org/W3005441379","https://openalex.org/W3014154196","https://openalex.org/W3016719477","https://openalex.org/W3030402150","https://openalex.org/W3097145107","https://openalex.org/W3101155908","https://openalex.org/W3123775255","https://openalex.org/W3182055317","https://openalex.org/W3189262114","https://openalex.org/W4220747243","https://openalex.org/W4224218893","https://openalex.org/W4281743220","https://openalex.org/W4316095903","https://openalex.org/W4362513286","https://openalex.org/W4388230999","https://openalex.org/W4392752197"],"related_works":["https://openalex.org/W2898732673","https://openalex.org/W2372403409","https://openalex.org/W2410053581","https://openalex.org/W2383658677","https://openalex.org/W3123203398","https://openalex.org/W4242726756","https://openalex.org/W1972473893","https://openalex.org/W2466435674","https://openalex.org/W2765200542","https://openalex.org/W2367893528"],"abstract_inverted_index":{"Synthetic":[0],"accessibility":[1,53,142,192,214],"prediction":[2,208],"is":[3,236],"a":[4,10,20,139,149],"task":[5],"to":[6,112,123,188,216,238,245],"estimate":[7,189],"how":[8,156],"easily":[9],"given":[11],"molecule":[12,44,212,254],"might":[13],"be":[14,113],"synthesizable":[15],"in":[16,23,107],"the":[17,47,83,98,144,164,167,173,190,241,246],"laboratory,":[18],"playing":[19],"crucial":[21],"role":[22],"computer-aided":[24],"molecular":[25],"design.":[26],"Although":[27],"synthesis":[28,33,52,64,94,116,145,168],"planning":[29,95,146,169],"programs":[30,96],"can":[31],"determine":[32],"routes,":[34],"their":[35],"slow":[36],"processing":[37],"times":[38],"make":[39],"them":[40],"impractical":[41],"for":[42,252],"large-scale":[43],"screening.":[45],"On":[46],"other":[48],"hand,":[49],"existing":[50,124],"rapid":[51],"estimation":[54],"methods":[55],"offer":[56],"speed":[57],"but":[58],"typically":[59],"lack":[60],"integration":[61],"with":[62,148,163,172],"actual":[63],"routes":[65],"and":[66,89,110,135,177,199,221],"building":[67,85,108,179],"block":[68,86],"information.":[69,201],"In":[70,101,202,230],"this":[71],"work,":[72],"we":[73,103,154,232],"introduce":[74,182],"BR-SAScore,":[75,183],"an":[76,184],"enhanced":[77],"version":[78],"of":[79,138,166,186,193],"SAScore":[80,220],"that":[81,130,234],"integrates":[82],"available":[84,178],"information":[87],"(B)":[88],"reaction":[90,175],"knowledge":[91,176],"(R)":[92],"from":[93,115],"into":[97],"scoring":[99,119],"process.":[100],"particular,":[102],"differentiate":[104],"fragments":[105,111],"inherent":[106],"blocks":[109],"derived":[114],"(reactions)":[117],"when":[118],"synthetic":[120,141,191,213,247],"accessibility.":[121],"Compared":[122],"methods,":[125,218],"our":[126,203],"experimental":[127],"findings":[128],"demonstrate":[129],"BR-SAScore":[131,157,205,235],"offers":[132],"more":[133],"accurate":[134],"precise":[136],"identification":[137],"molecule's":[140],"by":[143,195],"program":[147,170],"fast":[150],"calculation":[151],"time.":[152,229],"Moreover,":[153],"illustrate":[155],"provides":[158],"chemically":[159],"interpretable":[160],"results,":[161],"aligning":[162],"capability":[165],"embedded":[171],"same":[174],"blocks.Scientific":[180],"contributionWe":[181],"extension":[185],"SAScore,":[187],"molecules":[194],"leveraging":[196],"known":[197],"building-block":[198],"reactivity":[200],"experiments,":[204],"shows":[206],"superior":[207],"performance":[209],"on":[210],"predicting":[211],"compared":[215],"previous":[217],"including":[219],"deep-learning":[222],"models,":[223],"while":[224],"requiring":[225],"significantly":[226],"less":[227],"computation":[228],"addition,":[231],"show":[233],"able":[237],"precisely":[239],"identify":[240],"chemical":[242],"fragment":[243],"contributing":[244],"infeasibility,":[248],"holding":[249],"great":[250],"potential":[251],"future":[253],"synthesizability":[255],"optimization.":[256]},"counts_by_year":[{"year":2026,"cited_by_count":8},{"year":2025,"cited_by_count":19}],"updated_date":"2026-04-15T08:11:43.952461","created_date":"2025-10-10T00:00:00"}