{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,23]],"date-time":"2026-10-23T19:42:43Z","timestamp":1792784563001,"version":"4.5.0"},"reference-count":26,"publisher":"American Chemical Society (ACS)","issue":"18","license":[{"start":{"date-parts":[[2026,9,8]],"date-time":"2026-09-08T00:00:00Z","timestamp":1788825600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,9,8]],"date-time":"2026-09-08T00:00:00Z","timestamp":1788825600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,9,8]],"date-time":"2026-09-08T00:00:00Z","timestamp":1788825600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/501100018537","name":"National Science and Technology Major Project","doi-asserted-by":"publisher","award":["2021ZD0303301"],"award-info":[{"award-number":["2021ZD0303301"]}],"id":[{"id":"10.13039\/501100018537","id-type":"DOI","asserted-by":"publisher"}]},{"name":"National Natural Science Foundation of China (NSFC)","award":["223B2308"],"award-info":[{"award-number":["223B2308"]}],"id":[{"id":"https:\/\/ror.org\/01h0zpd94","id-type":"ROR","asserted-by":"crossref"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,9,28]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Retrosynthesis-based synthesizability scoring triages molecules from generative design but is expensive: every score requires a multi-step search. We present SynOmega, an open-source toolkit that couples a single-step template model, an AND\u2013OR route search, and a route-based synthesizability score (SynScore). Its single-step model can be restricted, at the reaction-template level, to simplifying disconnections that split the target into smaller precursors. On 1000 ChEMBL drug molecules this yields two findings. (1) The simplifying constraint cuts node expansions by about 30% on jointly solved targets and lowers the median search time by about a third. This reduction in search effort is the robust, budget-independent result; the small accompanying rise in solved rate is a secondary effect between the two separately trained models, not the isolated result of toggling one model\u2019s action space. (2) As a complete system, under matched search depth, width and iteration budget, SynOmega reaches about 1.8\u00d7 the solved rate of the open-source planner AiZynthFinder while searching about 13\u00d7 faster. SynOmega thus offers a cheap, data-level action-space constraint that makes route-based synthesizability scoring more efficient without sacrificing solvability.<\/jats:p>","DOI":"10.1021\/acs.jcim.6c02529","type":"journal-article","created":{"date-parts":[[2026,9,8]],"date-time":"2026-09-08T15:02:36Z","timestamp":1788879756000},"page":"11895-11901","source":"Crossref","is-referenced-by-count":0,"title":["SynOmega: Simplifying\nRetrosynthesis for Efficient\nSynthesizability Scoring"],"prefix":"10.1021","volume":"66","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-1899-028X","authenticated-orcid":true,"given":"Baicheng","family":"Zhang","sequence":"first","affiliation":[{"name":"University of Science and Technology of China , , ,","place":["Hefei, China, 230026"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5796-8547","authenticated-orcid":true,"given":"Guoqing","family":"Zhang","sequence":"additional","affiliation":[{"name":"University of Science and Technology of China , , ,","place":["Hefei, China, 230026"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6116-5605","authenticated-orcid":true,"given":"Jun","family":"Jiang","sequence":"additional","affiliation":[{"name":"University of Science and Technology of China , , ,","place":["Hefei, China, 230026"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yi","family":"Luo","sequence":"additional","affiliation":[{"name":"University of Science and Technology of China , , ,","place":["Hefei, China, 230026"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,9,8]]},"reference":[{"key":"2026092810063852000_cit1","doi-asserted-by":"publisher","first-page":"604","DOI":"10.1038\/nature25978","article-title":"Planning chemical syntheses with\ndeep neural networks and symbolic AI","volume":"555","author":"Segler","year":"2018","journal-title":"Nature"},{"key":"2026092810063852000_cit2","doi-asserted-by":"publisher","DOI":"10.1126\/science.aax1566","article-title":"A robotic\nplatform for\nflow synthesis of organic compounds informed by AI planning","volume":"365","author":"Coley","year":"2019","journal-title":"Science"},{"key":"2026092810063852000_cit3","doi-asserted-by":"publisher","first-page":"5714","DOI":"10.1021\/acs.jcim.0c00174","article-title":"The Synthesizability\nof Molecules Proposed by Generative\nModels","volume":"60","author":"Gao","year":"2020","journal-title":"J. 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