Hub
  • Software
  • Blog
  • Forum
  • Events
  • Documentation
  • About KNIME
  • KNIME Hub
  • schroedinger
  • Spaces
  • Internal development
  • 22-2
  • TEST
  • Docking
  • Docking
  • Docking 1
WorkflowWorkflow

Docking and Scoring

Docking LigPrep Glide Prime

Last edited: 

Drag & drop
Like
Download workflow
Copy short link
Workflow preview
Prepare ligands with LigPrep and dock then with Glide. Inspect the poses, perform RRHO entropy calculation and post-processing with Prime MM-GBSA. Build a MLR model for trying to predict the Glide score. Generate the ligand Interaction Diagrams for some poses. [Requires: LigPrep, Glide, Prime]

Used extensions & nodes

Created with KNIME Analytics Platform version 4.1.0
  • Go to item
    KNIME Core Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 3.7.1

  • Go to item
    Schrödinger Extensions for KNIME Trusted extension

    Schrödinger

    Version 19.4.7

  1. Go to item
  2. Go to item
  3. Go to item
  4. Go to item
  5. Go to item
  6. Go to item

Legal

By using or downloading the workflow, you agree to our terms and conditions.

Discussion
Discussions are currently not available, please try again later.

KNIME
Open for Innovation

KNIME AG
Hardturmstrasse 66
8005 Zurich, Switzerland
  • Software
  • Getting started
  • Documentation
  • E-Learning course
  • Solutions
  • KNIME Hub
  • KNIME Forum
  • Blog
  • Events
  • Partner
  • Developers
  • KNIME Home
  • KNIME Open Source Story
  • Careers
  • Contact us
Download KNIME Analytics Platform Read more on KNIME Server
© 2022 KNIME AG. All rights reserved.
  • Trademarks
  • Imprint
  • Privacy
  • Terms & Conditions
  • Credits