---
title: Induced-Fit Posing in Orion®
description: Learn about how high accuracy can be achieved relatively easily in lead optimization, where most molecules of interest have high similarity to a known crystallographic ligand.
---

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# [Induced-Fit Posing in Orion®](https://www.eyesopen.com/webinars/recordings/induced-fit-docking)

 Written by [OpenEye Scientific](https://www.eyesopen.com/webinars/recordings/author/openeye-scientific) | Jan 4, 2024 1:52:54 PM

This webinar was presented by** Hyesu Jang, Scientific Software Developer II at OpenEye. **Hyesu received her Ph.D. degree in Chemistry in 2021 at the University of California, Davis, where she studied quantum chemical studies of electrochemical catalysts and electrostatic potential-based charge model development under Lee-Ping Wang. 

**About this session  **

 

Accurate prediction of binding modes is a core prerequisite in structure-based drug design. High accuracy can be achieved relatively easily in lead optimization, where most molecules of interest have high similarity to a known crystallographic ligand. However, in hit-to-lead, multiple chemotypes are often examined, many of which are dissimilar to ligands with known binding modes, reducing the reliability and accuracy of pose prediction.

We have recently implemented Induced-Fit Posing (IFP) in Orion®, to improve pose prediction accuracy in hit-to-lead. Based on OEDocking, OpenEye’s well-validated and fast molecular docking tool, IFP utilizes short trajectory molecular dynamics simulations after docking to better model protein flexibility during induced-fit.  

We demonstrated the feasibility of the IFP protocol by performing retrospective cross-docking studies across diverse protein targets, showing substantially improved accuracy over the standard methods in the OEDocking suite.

 

Thank you for your continued interest and participation in our miniWEBINAR series.

 

[View full post](https://www.eyesopen.com/webinars/recordings/induced-fit-docking)

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