Rational Exploration and Scaffold H opping by Automated Pharmacophore Extraction and Search

RESHAPES is a tool for 3D pharmacophore search.

Based on a series of known active compounds, the program will automatically generate 3 point pharmacophores and perform a conformational sampling of a library to identify new potential active molecules. New scaffolds can easily be discovered.

A first version of this program is available while further testing and optimizations are ongoing.