Orion Formulations Suite

Predict the potential 3D conformations of a molecule that might be observed in experimental conditions. This step uses a QM energy model to perform automated torsion scanning of all rotatable bonds and lets users keep only the tautomers that are predicted to be accessible in a defined energy range.

Eliminate high-energy packings that are more likely to be unstable and identify tightly packed, low-energy crystal structures that are more likely to be stable and suitable candidates for formulation. This step leverages OpenEye’s proprietary multipole-based intermolecular energy force field (IEFF) for fast and accurate energy calculations.

Narrow down the list of crystal candidates by examining differences between long-range, mid-range and short-range interactions and how important they are to a crystal’s stability. This step uses a unique, highly parallelizable dimer-expansion approach that allows for QM optimization of crystal packings in unprecedented time.

Predict how temperature will impact the stability of promising crystal structures. OpenEye’s dimer-expansion approach makes crystal entropy calculations highly parallelizable which means estimating the stability of crystals at room temperature can be done prospectively on structures.