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.
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J Chem Inf Model. 2009 Sep;49(9):2129-38.
Suitability of GRIND-based principal properties for the description of molecular similarity and ligand-based virtual screening.
Durán A, Zamora I, Pastor M.