flare™software
XedTools™
Command line utilities giving you access to Cresset's XED force field
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.
Testimonials on XED force field
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.
Anon