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SMALL MOLECULE SCREENING

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SCREENING by NMR

Compound libraries can be evaluated for promising candidates binding to a given target using several NMR methods.

Ligand-based methods: STD, 19F NMR, WaterLOGSY

      

Target-based methods:  CSP (Chemical Shift Perturbation)

Advantages of Ligand-based methods:

  1. Labeled target protein is not necessary

  2. Size of the target protein is not a limitation

  3. Binding sites on the ligand can be inferred

 

Advantages of Protein-based methods:

  1. Binding sites in the protein can be inferred

  2. Docking of ligand with protein can be aided by knowledge of the binding site

For more details on the different methods, refer to the blog post page.

Designs of more optimal fragments  can also be provided on users' request. No IP rights will be retained. 

VIRTUAL SCREENING

In the near future, more ML screening services will be provided. Watch this space for updates.

Please contact info@nstructuredesigns.com for further details

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