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This feature is implemented on the back-end in the fragalysis code. This algorithm is an open-source implementation of work done by Astex. |
scientist understanding levelaudience:
Overview
Compound enumeration is a method in drug-discovery whereby you search some sort of database for molecules that can be purchased or synthesised, based on some criteria or hypotheses. One of the main features of fragalysis is the ability to look at hit molecules that come from experiment, and look for new compounds that elaborate or change that hit in some way.
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