Compound Library

Compound Library is a web application that is connected to a database of chemical structures. The information for this database can come from an external sdf file and/or the experiments processed in Web-Quant molecule 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.



  • Data integrity
  • Audit trail
  • SQL database
  • Compound level data

Advance Search engine

  • Chemical search
  • Property search
  • Compound set definition.

Data import

  • From WebMetabase, WebQuant, WebChembase processed experiments
  • From SDF
  • From Comma separated files

IN-silico design tool

  • Drawing and predicting new molecules.


  • Computed properties
  • Docking
  • MetaDesign
  • Imported properties

Compound related information:

  • Visualization
  • Compound properties:
    • Property calculation computation
    • Docking
    • MetaDesigner
    • Moka, Volsurf+ and MetaSIte prediction
    • Imported properties
    • Property aggregator
    • BioGPS: off target analsysis
  • NMR prediction and visualization
  • Experimental data analysis and reporting
  • Tools
    • Searches
    • Compound set definition
  • IN-silico-tools
  • Linux/windows
  • Small/Macro
  • Site wide license

Pharma –  Data Analysis –  HT DMPK Screening



Pharma –  PREDICTION –  Site Of Metabolism (SOM) Prediction



Environmental –  Soil And Water Analysis



Environmental –  Dissipation Analysis For Multiple Pesticides


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