Glide Sort Results

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

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

Views

Std output/error of Sort Results

Std output/error of Sort Results

Workflows

• Validate parameters 1KNIME Hub
• Validate parameters 1KNIME Hub
• Validate parameters 1-2KNIME Hub
• Validate parameters 1-2KNIME Hub
• Validate parameters 1-3KNIME Hub
• Validate parameters 1-3KNIME Hub

Links

• No links available

Developers