White Paper — Identification of Novel Lead Compounds using Scaffold Hopping in CSD-CrossMiner
Scaffold hopping can be used to improve the pharmacological properties, specificity or synthesis of biologically active compounds. It identifies different core structures for ligands while retaining their bio-activity. With CSD-CrossMiner, researchers can search and retrieve novel scaffolds from world-leading databases—like the Cambridge Structural Database (CSD) and the Protein Data Bank (PDB).
Download the white paper to find out how scaffold hopping in CSD-CrossMiner was used as an alternative to the experimental approaches presented in the literature in three test cases. These examples show how the Scaffold Hopping methodology can be used to:
- Replace aQuinazoline Core
- Improve Metabolic Stability
- Improve PK Profile
This fast and flexible approach obtained hits that aligned well with experimental results in all three test cases, as well as providing additional novel scaffolds that could be used in further optimization.
WHITE PAPER DOWNLOAD
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