Macs in Chemistry

Insanely Great Science

infiniSee 2.0 released

 

The amount of chemical space that is now accessible has increased rapidly over the last couple of years with vendors now offering billions of molecules either available from stock or via rapid synthesis, this has made searching increasingly difficult. infiniSee is a tool for searching these vast chemical spaces rapidly using a feature tree search.

Under the hood lies the FTrees similarity engine. FTrees employs a fuzzy pharmacophore descriptor that is able to pick out structurally distinct (therefore distant) molecules that are actually close neighbours in pharmacophore space.

This major update introduces a new user interface making infiniSee more intuitive and easy-to-use. In addition to the new interface, the update brings a new mode called Web Service. It allows power-users to shift the heavy-duty computing to a different machine.

2020-04-29_infiniSee

There is a review of an older version of infiniSee here.

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