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Glide Sort Results

Schrödinger extension for KNIME Workbench version 20.3.139.202008121324 by Schrödinger

Pose-viewer data (mae format) are read in and the structures (CTs) in them are sorted by some score. New pose-viewer output can then be generated from the nreport lowest-scoring structures.

Backend implementation

utilities/glide_sort
The glide_sort command line tool is used to implement this node.

Options

Sorting Options
There are multiple ways of sorting: "Docking Score", "GlideScore", "Coulomb-vdW Energy", "Emodel", a specified property that can be typed into the field, or "Do not sort"
Retain only the n lowest-scoring poses
Don't include receptor
Don't treat receptors specially.
Keep only single best pose
Keep only the single best pose for each ligand in each input pose file.
Best by
Keep the single best pose for each ligand with a given property. Value can be Ligand title ("s_m_title), Ligand number ("i_i_glide_lignum"), and user-defined (property entered into Best by Property field).
Best by Property
Field shows which property is used to keep the single best pose for each ligand. When user-defined "Best by" is selected, this field is editable.
Filter poses
Use filter cutoffs. (unchecked will not use filter cutoffs at all)
H-bond energy
Filter cutoff for H-bond energy (default = 0.0)
Coulomb-vdW energy
Filter cutoff for E(CvdW) (default = 0.0)
Metal-ligation energy
Filter cutoff for metal-ligation energy (default = 0.0)
Emodel
Filter cutoff for Emodel (not used by default)
Ignore Docking Score

Input Ports

Icon
Molecules in Maestro format

Output Ports

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Sorted molecules in Maestro format

Views

Std output/error of Sort Results
Std output/error of Sort Results

Best Friends (Incoming)

Best Friends (Outgoing)

Workflows

Installation

To use this node in KNIME, install Schrödinger Extensions for KNIME from the following update site:

KNIME 4.2
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