Shape-derived fragment definition

An important step according to several de novo design concepts is fragment matching on a query structure. This requires fragment representations that are 

Distributions of molecular weight (Da) and lipophilicity (clog F) for 860 fragments from DrugBank (obtained by application of RECAP rules) and 62 174 fragments from the ZINC fragment-like collection (property-filtered). 

While de novo design methods can produce fully assembled structures, a chemist s expertise is often decisive for generation of novel leads that are synthetically accessible. Step-by-step fragment assembly under supervision of the human expert is implemented in SQUIRRELnovo, which can be used as an idea generator for medicinal chemistry. Fragments that are superposed with the query 

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