Pentacle is an advanced software tool for obtaining
alignment-independent 3D quantitative structure-activity
relationships. The program starts from a set of structures,
computing highly relevant 3D maps of interaction energies
between the molecule and chemical probes (GRID based
Molecular Interaction Fields, or MIFs). Pentacle
automatically encodes these maps into GRID Independent
Descriptors (GRIND and GRIND2 descriptors), which are
independent of the alignment of the series, thus bypassing
one of the most time-consuming aspects of traditional 3D
QSAR.

http://www.moldiscovery.com

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