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Scaffold hopping and optimization
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Scaffold hopping, or finding new isofunctional chemotypes aims to modify the chemical scaffold of the molecule, while retaining its biological activities. Scaffold hopping can be used in e.g. to develop a back-up series of compounds in case of undesirable ADME-Tox properties.
Scaffold hopping can be categorized into ligand based, target based and combined approaches. Our services for scaffold hopping combines other methods with our Ontomine (US patented) solution for predicting properties of the molecule related to its biological activities. Ontomine is based on curated experimental knowledge from around 100.000 small molecules, classified into hierarchies of around 3.000 nodes for these activities. Thus ONtomine provides a way to facilitate scaffold hopping by predicting the substructures causing the biological as well as the undesired ADMET properties. More informationContact us from this link. |
Please follow this link to retrieve a white paper on Scaffold Hopping with our services and technologies
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