2026-10-12T03:51:55Z https://api.figshare.com/v2/oai

oai:figshare.com:article/34044169 2026-10-01T11:09:37Z category_4 category_19 category_21 category_272 category_873 category_45 category_734 category_931 category_69 portal_63 item_type_6 month_year_10_2026

Drug-Like, Shape Profiling and Diversity Assessment of the Molport in-Stock Compound Database Andrea Altieri (1660819) Normunds Kinne (25156162) Andrievs Auzins (25156165) Ratis Brodezonoks (25156168) Martin Razuks-Ebels (25156171) Artis Erglis (25156174) Ieva Kluga (25156177) Janis Oslejs (25156180) Kristine Skulme (25156183) Kristaps Boss (25156186) Inga Salmina (25156189) Uldis Ledainis (25156192) Ieva Kovalenko (25156195) Roland Capars (25156198) Elza Dzene (25156201) Helena Daiga Litvina (13763887) Enia Tina Susta (25156204) Dita Duka (25156207) Inese Sulca (25156210) Kristine Rauska-Zeltina (25156213) Kirils Bidzans (25156216) Diana Zelencova-Gopejenko (12888213) Biochemistry Pharmacology Biotechnology Environmental Sciences not elsewhere classified Chemical Sciences not elsewhere classified Sociology Biological Sciences not elsewhere classified Information Systems not elsewhere classified Inorganic Chemistry purchasable chemical space profiles physicochemical properties produce chemically meaningful medicinally relevant subsets maintains dynamic currency cheminformatics workflow applied access compound repository downstream screening campaigns virtual screening screening results year effort validated suppliers unavailable molecules supports faster structural diversity standardizing millions standardized format removing outdated reliable identification reactive groups practical value openly accessible longer procurable hit identification heterogeneous sources harmonizes structures diversity assessment date view computational burden compounds confirmed 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 Many repositories also contain outdated or out-of-stock compounds that are no longer procurable, weakening the practical value of screening results.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. 2026-10-01T00:00:00Z Text Journal contribution 10.1021/acs.jcim.6c01636.s001 https://figshare.com/articles/journal_contribution/Drug-Like_Shape_Profiling_and_Diversity_Assessment_of_the_Molport_in-Stock_Compound_Database/34044169 CC BY-NC 4.0