Cresset announces the release of a range of new command line interfaces and free workflow components for its popular Field based molecular design tools. New command line interfaces and workflow components have been released for FieldStere, FieldAlign and FieldView. In addition Cresset has released a number of core tools based on its unique XED force field including XedeX, a Field based conformation hunter, and XedMin, a ligand minimizer that is available for free download.
Rob Scoffin, CEO of Cresset said, “We have worked closely with our customers to understand the changing way in which they wish to use our applications. Workflow applications such as Pipeline Pilot and KNIME allow flexible deployment and the integration of our components into larger workflows and enterprise processes. As part of our support for these platforms we have also released our XED force field tools for the first time to encourage their widespread use.”
The powerful XED force field lies at the heart of Cresset’s unique technology. XED uses off-atom charges to give an improved description of electrostatics, intermolecular interactions and molecular fields. 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. The performance of XedeX is exceptional, reproducing the ligand bioactive conformation within 100 conformations for the majority of drug-like ligands. XedeX gives:
- Diverse conformation populations that are energetically accessible
- Excellent control over your conformation generation experiments
- Conformations that are fully minimized in the XED force field
XedMin enables ligand minimization with the XED force field, giving:
- Accurate, experimentally validated intermolecular interactions
- Correct minimization of pi-pi and cation-pi interactions
- Anisotropic charges and polarizability
- Improved molecular electrostatics
Downloads – The free Pipeline Pilot protocols and KNIME nodes can be downloaded from http://www.cresset-group.com/interfaces. The XED tools can be downloaded from http://www.cresset-group.com/xedtools.