Structure · dataset · 2026
Drug-Like, Shape Profiling and Diversity Assessment of the Molport in-Stock Compound Database
Listed in ZivaHub and Deakin Research Online and DMU Figshare — shown once because both records carry DOI 10.1021/acs.jcim.6c01636.s001
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.
Description
Many repositories also contain outdated or out-of-stock compounds that are no longer procurable, weakening the practical value of screening results.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into a standardized format, maintains dynamic currency by including only compounds confirmed in stock and removing outdated or unavailable molecules, and profiles physicochemical properties, druglikeness, three-dimensional (3D) shape, and structural diversity to produce chemically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.
Read the rest (1 more)
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.
Links
Where it is published
- DOI doi.org/10.1021/acs.jcim.6c01636.s001 ↗
DOI / persistent id · from zivahub uct ac za
Catalogue records · 1
- OAI-PMH record api.figshare.com/v2/oai?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai%3Af… ↗
metadata API · from zivahub uct ac za
Topics
- From keywords
- Chemistry · Chemistry · Chemistry · Earth & Environmental Science · Earth & Environmental Science · Earth & Environmental Science · Inorganic chemistry · Inorganic chemistry · Inorganic chemistry · Life Sciences · Life Sciences · Life Sciences · Medicine & Health · Medicine & Health · Medicine & Health · Social Science · Social Science · Social Science · Sociology · Sociology · Sociology
Provenance · 3 source records, 26 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| ZivaHub | oai:figshare.com:article/34044169 | 10 d ago | JSON v1 |
| Deakin Research Online | oai:figshare.com:article/34044169 | 10 d ago | JSON v1 |
| DMU Figshare | oai:figshare.com:article/34044169 | 10 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · zivahub uct ac za | connector:zivahub_uct_ac_za@1.0.0 | |
| concepts[field].anzsrc:group:3402 | mapping · dro deakin edu au | vocabulary-mapper@1.0.0 | keywords['Inorganic Chemistry'] |
| concepts[field].anzsrc:group:3402 | mapping · zivahub uct ac za | vocabulary-mapper@1.0.0 | keywords['Inorganic Chemistry'] |
| concepts[field].anzsrc:group:3402 | mapping · figshare dmu ac uk | vocabulary-mapper@1.0.0 | keywords['Inorganic Chemistry'] |
| concepts[field].anzsrc:group:4410 | mapping · figshare dmu ac uk | vocabulary-mapper@1.0.0 | keywords['Sociology'] |
| concepts[field].anzsrc:group:4410 | mapping · zivahub uct ac za | vocabulary-mapper@1.0.0 | keywords['Sociology'] |
| concepts[field].anzsrc:group:4410 | mapping · dro deakin edu au | vocabulary-mapper@1.0.0 | keywords['Sociology'] |
| concepts[field].local:field:chemistry | mapping · dro deakin edu au | connector:dro_deakin_edu_au@1.0.0 | |
| concepts[field].local:field:chemistry | mapping · figshare dmu ac uk | connector:figshare_dmu_ac_uk@1.0.0 | |
| concepts[field].local:field:chemistry | mapping · zivahub uct ac za | connector:zivahub_uct_ac_za@1.0.0 | |
| concepts[field].local:field:earth-environmental | mapping · zivahub uct ac za | connector:zivahub_uct_ac_za@1.0.0 | |
| concepts[field].local:field:earth-environmental | mapping · dro deakin edu au | connector:dro_deakin_edu_au@1.0.0 | |
| concepts[field].local:field:earth-environmental | mapping · figshare dmu ac uk | connector:figshare_dmu_ac_uk@1.0.0 | |
| concepts[field].local:field:life-sciences | mapping · zivahub uct ac za | connector:zivahub_uct_ac_za@1.0.0 | |
| concepts[field].local:field:life-sciences | mapping · figshare dmu ac uk | connector:figshare_dmu_ac_uk@1.0.0 | |
| concepts[field].local:field:life-sciences | mapping · dro deakin edu au | connector:dro_deakin_edu_au@1.0.0 | |
| concepts[field].local:field:medicine-health | mapping · dro deakin edu au | connector:dro_deakin_edu_au@1.0.0 | |
| concepts[field].local:field:medicine-health | mapping · zivahub uct ac za | connector:zivahub_uct_ac_za@1.0.0 | |
| concepts[field].local:field:medicine-health | mapping · figshare dmu ac uk | connector:figshare_dmu_ac_uk@1.0.0 | |
| concepts[field].local:field:social-science | mapping · zivahub uct ac za | connector:zivahub_uct_ac_za@1.0.0 | |
| concepts[field].local:field:social-science | mapping · figshare dmu ac uk | connector:figshare_dmu_ac_uk@1.0.0 | |
| concepts[field].local:field:social-science | mapping · dro deakin edu au | connector:dro_deakin_edu_au@1.0.0 | |
| description | source · zivahub uct ac za | connector:zivahub_uct_ac_za@1.0.0 | /metadata/dc/description |
| license | source · zivahub uct ac za | connector:zivahub_uct_ac_za@1.0.0 | /metadata/dc/rights |
| publication_date | source · zivahub uct ac za | connector:zivahub_uct_ac_za@1.0.0 | |
| title | source · zivahub uct ac za | connector:zivahub_uct_ac_za@1.0.0 | /metadata/dc/title |