XedTools

flare™software

XedTools™

Command line utilities giving you access to Cresset's XED force field

XedTools

Automate common tasks and customize the interface

XED uses off atom charges on electronegative atoms to give computational chemists a more accurate representation of the charge density surrounding an atom, resulting in an improved description of molecular interactions

XedeX™

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

  • 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.

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

Licensing XedTools

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XedTools