Compound library is a web application that is connected to a database of chemical structures where users can perform multiple computations like NMR prediction but also NMR data spectra interpretation. The information for this database can come from an external sdf file and/or the experiments processed in Web-Quant or WebChembase or WebMetabase within Oniro. Compound Library is distributed as a module of the Oniro system. The system can related the information from drug metabolism studies (met ID or clearance) from multiple experimental protocols. The system has also access to multiple prediction tools like MetaSite, VolSurf, Moka or Charming that covers a wide variety of properties like: Site of Metabolism, molecular descriptors, ADME prediction (permeability, clearance, solubility, protein binding, etc), physico-chemical descriptors (pka, log D, log P) and NMR chemical shift and multiplicity. In addition the system also contain information about the spectrometry of the compounds for both mass spectrometry (MS) and nuclear magnetic resonance (NMR). Finally, the compound library has also access to multiple reporting tools that allows to combine in a single report the results from experiments, in-silico or imported information. The database system is chemical enabled, which mean that the system can perform sub structural search. Also the system can work with small and macromolecules.
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