De Novo Design Guiding the Exploration of Novel Chemistry

De Novo Design Guiding the Exploration of Novel Chemistry 

More recently, another class of de novo design methods has been developed that uses medicinal chemistry transformation rules to generate new structures based on one or more input compounds. Due to the fact that these transformations are based on structural modifications made in practice during the course of optinmation projects, the resulting compounds are more likely to be synthetically accessible. Furthermore, these transformation methods have been combined with MPO methods, as described above, to guide the generation of new compoimd ideas based on the simultaneous optimization of multiple properties [41]. 

In general, transformation-based approaches use hbraries containing hundreds of widely apphcable transformations to generate new structures that represent 

A process enabling rapid follow-up of compound ideas generated by de novo design methods has recently be demonstrated using microffuidic synthesis and screening [57]. This enables data on newly proposed compounds to be generated quickly and used to inform the predictions for future iterations of de novo design. 

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