{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,12]],"date-time":"2026-10-12T12:48:58Z","timestamp":1791809338015,"version":"4.3.4"},"reference-count":41,"publisher":"American Chemical Society (ACS)","issue":"19","license":[{"start":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T00:00:00Z","timestamp":1790812800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T00:00:00Z","timestamp":1790812800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T00:00:00Z","timestamp":1790812800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,10,12]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Publicly accessible compound repositories are essential for virtual screening and hit identification, but their continuous growth brings inconsistent structure representations, reactive groups, and a computational burden from standardizing millions of entries. Many repositories also contain outdated or out-of-stock compounds that are no longer procurable, weakening the practical value of screening results. We present a 20-year effort to build and maintain an open-access compound repository: the Molport in-stock catalog, now a collection of 6.1 M purchasable compounds sourced exclusively from validated suppliers. We describe the cheminformatics workflow applied to this catalog, which harmonizes structures from openly accessible, heterogeneous sources into a standardized format, maintains dynamic currency by including only compounds confirmed in stock and removing outdated or unavailable molecules, and profiles physicochemical properties, druglikeness, three-dimensional (3D) shape, and structural diversity to produce chemically meaningful, medicinally relevant subsets. The result is an organized, up-to-date view of purchasable chemical space that supports faster and more reliable identification of experimentally accessible hit candidates for downstream screening campaigns.<\/jats:p>","DOI":"10.1021\/acs.jcim.6c01636","type":"journal-article","created":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T12:01:33Z","timestamp":1790856093000},"page":"12839-12851","source":"Crossref","is-referenced-by-count":0,"title":["Drug-Like, Shape\nProfiling and Diversity Assessment\nof the Molport in-Stock Compound Database"],"prefix":"10.1021","volume":"66","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-9815-9866","authenticated-orcid":true,"given":"Andrea","family":"Altieri","sequence":"first","affiliation":[{"name":"Molport , Lacplesa Street 41 , , ,","place":["Riga, Latvia, LV-1011"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Normunds","family":"Kinne","sequence":"additional","affiliation":[{"name":"Molport , Lacplesa Street 41 , , 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Street 41 , , ,","place":["Riga, Latvia, LV-1011"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Uldis","family":"Ledainis","sequence":"additional","affiliation":[{"name":"Molport , Lacplesa Street 41 , , ,","place":["Riga, Latvia, LV-1011"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ieva","family":"Kovalenko","sequence":"additional","affiliation":[{"name":"Molport , Lacplesa Street 41 , , ,","place":["Riga, Latvia, LV-1011"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Roland","family":"Capars","sequence":"additional","affiliation":[{"name":"Molport , Lacplesa Street 41 , , ,","place":["Riga, Latvia, LV-1011"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Elza","family":"Dzene","sequence":"additional","affiliation":[{"name":"Molport , Lacplesa Street 41 , , ,","place":["Riga, Latvia, LV-1011"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Helena Daiga","family":"Litvina","sequence":"additional","affiliation":[{"name":"Molport , Lacplesa Street 41 , , ,","place":["Riga, Latvia, LV-1011"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Enia Tina","family":"Susta","sequence":"additional","affiliation":[{"name":"Molport , Lacplesa Street 41 , , ,","place":["Riga, Latvia, LV-1011"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Dita","family":"Duka","sequence":"additional","affiliation":[{"name":"Molport , Lacplesa Street 41 , , ,","place":["Riga, Latvia, LV-1011"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Inese","family":"Sulca","sequence":"additional","affiliation":[{"name":"Molport , Lacplesa Street 41 , , ,","place":["Riga, Latvia, LV-1011"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Kristine","family":"Rauska-Zeltina","sequence":"additional","affiliation":[{"name":"Molport , Lacplesa Street 41 , , ,","place":["Riga, Latvia, 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