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 ways in which they wish to use our applications. Workflow applications
such as Pipeline Pilot and KNIME allow flexible deployment and 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 provides you with
diverse conformation populations that are energetically accessible, gives
excellent control over your conformation generation experiments and
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 with correct minimization of pi-pi and
cation-pi interactions. It also provides anisotropic charges and polarizability
with 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.
For further information on
the complete range of molecular field technology from Cresset, please visit
www.cresset-group.com.
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