Scaffold hopping remains a central task in medicinal chemistry for generating and protecting intellectual property. We present a technique for rapidly generating reasonable yet novel scaffold replacements using molecular fields.The method is embodied in the scaffold hopping software spark V10 and will be presented together with a number of case studies.Direct comparison with the recently published method that utilizes quantum mechanical calculations (NEAT) will show that similar or better results can be obtained in a few minutes on a desktop PC. Limitations and future optimizations will be discussed.The use of our method for growing or linking fragments in fragment based drug discovery will be presented with respect to the preparation of selective ligands targeting a selective, slow off-rate kinase inhibitor for COPD. Advantages and disadvantages of our ligand based method over structure based methods will also be presented.

Rapid technique for new scaffold generation

245th National Meeting (2013)

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