May 25, 2010, 12:20 p.m.
New Release: Pentacle 1.0.5
Build 3D QSAR models in minutes. Align structures automatically to aid model interpretation. Screen databases to find similar compounds.
Using GRID Molecular Interaction Fields, Pentacle calculates the unique alignment independent GRIND and GRIND2 descriptors, and supercedes the older Almond software. In combination with advanced chemometric tools, 3D QSAR models can be built and validated in a few minutes, allowing users to identify the most important moieties in the dataset.
Pentacle improves upon Almond in every way; the interface guides novices through the model building process while allowing experts the ability to fine-tune parameters, the AMANDA algorithm is an automatic and more representative sampling of the GRID MIFs, and the CLACC descriptor encoding guarantees that specific descriptors selected for each structure in a series are consistent, allowing structural alignment and better interpretation of the final model.