The XedTools provide access to XED, one of the most innovative molecular mechanics force fields in existence. XED uses off atom charges on electronegative atoms to give a more accurate representation of the charge density surrounding an atom, resulting in an improved description of molecular interactions.

The XedTools include XedeX for conformer generation and XedMin for ligand minimization.

XedeX

XedeX is a force field conformation explorer that uses our unique XED force field. It is optimized to produce a diversity of energy minimized ligand conformations in a small number of conformations. XedeX performance is exceptional, reproducing the ligand bioactive conformation in 100 conformations in the majority of drug-like ligands. XedeX gives you:

  • Diverse conformation populations
  • Energetically accessible and realistic conformation populations
  • Excellent control over your conformation generation experiments
  • Conformations that are fully minimized in the XED force field.

XedMin

XedMin enables ligand minimization with the XED force field. XedMin gives you:

  • Accurate, experimentally validated intermolecular interactions
  • Correct minimization of pi-pi interactions
  • Correct prediction of cation-pi interactions
  • Anisotropic charges and polarizability
  • Improved molecular electrostatics.

“I have been a believer in field based methodology since I began work in the pharmaceutical industry and I was an early adopter of the Cresset technology. I believe the XED force field that underlies Cresset’s software provides the ability to model molecules and their molecular fields in a way that is as close to high level quantum mechanics as possible, giving valuable insights into structure reactivity relationships. I strongly recommend its use and am very pleased to provide this functionality to Victrix clients.”

XedTools features

XedMin

XedeX

Fully featured ligand minimizer

High performance ligand conformation generator giving fully minimized conformations

Uses Cresset’s proprietary XED force field

Available for Windows® and Linux®

Scriptable command line interface for ultimate flexibility

KNIME™ node to enable incorporation into larger workflows and protocols

Pipeline Pilot™ protocols to enable incorporation into larger workflows and protocols

Available through Cresset academic licensing program