Cresset Biomolecular Discovery has released a range of command-line interfaces and free workflow components for its Fieldstere, Fieldalign and Fieldview molecular design tools.
The company has also released a number of core tools based on its XED force field, including Xedex, a Field-based conformation hunter, and Xedmin, a ligand minimiser that is available for free download.
Workflow applications such as Pipeline Pilot and KNIME allow flexible deployment and integration of Cresset components into larger workflows and enterprise processes.
The XED force field uses off-atom charges to give an improved description of electrostatics, intermolecular interactions and molecular fields.
Cresset said XED's results have repeatedly been shown to match experimental results more closely than traditional force fields.
Xedex is a ligand conformation explorer based on the XED force field.
Xedex reproduces the ligand bioactive conformation within 100 conformations for the majority of drug-like ligands.
It provides the user with diverse conformation populations that are energetically accessible, gives good control over conformation generation experiments and conformations that are fully minimised in the XED force field.
Xedmin enables ligand minimisation with the XED force field, giving accurate, experimentally validated intermolecular interactions with correct minimisation of pi-pi and cation-pi interactions.
It also provides anisotropic charges and polarisability with improved molecular electrostatics.
