In this short video, we will show how to perform scaffold hopping using the Fragment Linking Generator in Makya, a market-leading solution for de-novo drug design using artificial intelligence. In Makya, a number of AI based generative algorithms are built-in for specific use cases. Of them, the fragment linking generator can be used for generating compounds by proposing new linkers or scaffolds between two building blocks. It is purely chemistry driven so a good understanding of organic chemistry is required. By defining the exit vectors, that is, reactions centres where the chemistry will take place, the generator will search for commercial building blocks which can react in such positions. This may result in generated molecules with a high chemical diversity albeit an average potential for synthetic feasibility and multi-parametric optimization.
