|CCL 20.11.17 Webinar: Use highly accurate predictions of ligand affinity from FEP to streamline molecule design|
From: chemistry-request at ccl.net
To: chemistry-request at ccl.net
Date: Wed Nov 4 10:20:30 2020
Subject: 20.11.17 Webinar: Use highly accurate predictions of ligand affinity from FEP to streamline molecule design
Date: November 17th Time: 5pm GMT, 12pm EST Duration: 45 minutes Format: Webinar Abstract Accurate predictions of relative binding affinities of ligands are becoming increasingly popular within the drug discovery community to help prioritize compounds for synthesis. In this webinar, we will give a brief introduction into Free Energy Perturbation (FEP) methods, and the pre-requisites needed to ensure a successful simulation. We will then show that by using the FEP functionality within Flareâ¢, it is possible to use the GUI to design and run a simulation, and then analyze the subsequent results allowing the researcher to identify potential compounds for synthesis. Find out more information and register at: https://www.cresset-group.com/about/events/fep-17Nov/NOTE THAT E-MAIL ADDRESSES HAVE BEEN MODIFIED!!!
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