Optimization of bioprofiling assays of compounds collected at NLCC

The National Library of Chemical Compounds (NLCC) is a public, non-commercial infrastructure. It is the first chemical compound bank of its kind in Poland, which collects compounds synthesized in Polish laboratories (universities, institutes, research laboratories, etc.) and then makes them available to interested entities, both Polish and foreign, for biological screening and other scientific research, on terms that allow for full protection of the intellectual property of users. 

All compounds collected in NLCC are subjected to bioprofiling tests free of charge for providing compounds parties. Bioprofiling includes assignment of basic physicochemical properties and cytotoxicity in vitro. The parameters of deposited compounds determined in this way may be useful when selecting compounds by the User for biological screening assays, as well as for chemists depositing compounds as an element of their characterization, potentially useful in publishing chemical research or planning the synthesis of additional compounds. 

NLCC determines physicochemical properties for chemical compounds, such as pKa, logP and solubility. In order to optimize bioprofiling tests through faster and more efficient selection of the appropriate assay type, NLCC performs predictions of these parameters using various softwares designed for this purpose. 

However, among the compounds deposited in the NLCC, there are many new synthesized, original compounds not commercially available for which prediction is not possible using standard software models, e.g. compounds containing heteroatoms such as  boron and silicon. The use of Chemaxon software enables the prediction of physicochemical parameters also in the more difficult cases, which significantly expands the possibilities of characterizing compounds collected in the NLCC. 

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