Instant JChem in virtual high throughput screening and commercial compounds selection

presentation · 5 years ago
by Elzbieta Plesnar (Selvita)
Instant JChem

Search for potential hit compounds using commercially available compound libraries is an important step in the early stage of drug discovery process. An in-house database of commercial compounds can be used for streamlining virtual screening campaigns including filtering for drug-like compounds, ordering compounds from different vendors, and storing the history of small molecules purchased during project development. We developed an in-house database that contains nearly 7m commercially available compounds that are used at various steps of the screening process. For this purpose Instant JChem and ChemAxon plugins are extensively used. During the presentation details of the database set up, in-house scripts and workflows will be presented.

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