The CZ-OPENSCREEN compound library was recently enhanced by including 9,944 of novel high-quality chemical compounds of the Advanced Diversity Set (selected from the Enamine's Advanced Diversity Library). The collection contains premium small molecules with lead-like properties (molecular ≤ 350, cLogP ≤ 3, and rotatable bonds ≤ 7 and/or valuable pharmacophores suc as carboxylic, primary amino and amide groups). The library is specific for representing synthetically new and unique chemotypes with sp3-rich molecular scaffolds, which are likely to interact with hardly druggable biological targets.
On February 21st, we attended the 1st Czech Cheminformatics Meeting organized by Daniel Svozil (UCT Prague) and Pavel Polishchuk (IMTM Olomouc) at UCT Prague. At this one day meeting, group leaders of cheminformatics-focused groups presented the research topics carried out in the Czech Republic. The keynote lecture on "Molecular cartography application to Big Data visualization and analysis" was given by prof. Alexandre Varnek (on a photo by Karel Berka, @caco3cz, published on Twitter) from the University of Strasbourg.
As a part of this meeting, Ctibor Škuta, the head of cheminformatics and software development as CZ-OPENSCREEN, presented our work in the field of cheminformatics and software development under the title: Data platforms in chemical biology. The presentation focused on the plateforms developed by our team: Probes & Drugs, European Chemical Biology Database (ECBD) and ScreenX. Although, we can call all of these data platforms in chemical biology, each of them serves a different purpose: 1) Probes & Drugs is a public data integration platform for high-quality bioactive compound sets enabling their analysis and comparison; 2) ECBD is a data hub for a large research consortium dedicated for data generated within the EU-OPENSCREEN infrastructure; 3) ScreenX is a laboratory information management system used at CZ-OS. The presentation slides can be downloaded here.
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