Theoretical and Computational Chemistry

SynthI: a new open-source tool for synthon-based library design



Here we present a new open-source toolkit for library design, called Synthons Interpreter or SynthI that allows merging those chemical space of the retrosynthetically generated fragments and the pool of available reagents into a single synthons space. Here synthons are defined as the actual fragments with valid valences and special labels, defining the position and nature of reactive centers. They can be issued from either the “break-up” of reference compounds according to retrosynthetic rules, or real reagents/BBs, after leaving groups transformation. Such an approach not only enables the design of synthetically accessible libraries and analogs generation but also facilitates BB analysis in the medicinal chemistry context. SynthI code is available in

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- corrected orger of authors, - minor modifications of the text


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