Events
Pushing the Boundaries of Science and Usability: Benefits of Flare™ V6 for Ligand-based and Structure-based Molecule Design
Date
Date: September 14th, 2022
Time: 2:30pm IST / 11am CEST / 10am BST
Abstract
We will give an overview of the new and enhanced features in Flare V6. You will learn how Flare can:
- Refine your docking results, make the right structure-based design choices and enable lead optimization with confidence, using Flare FEP
- Provide an accurate description of a ligand’s electronic structure, enabling molecular electrostatic potentials to be calculated at a high level of theory, using state-of-the-art Quantum Mechanics
- Quickly generate in silico chemical libraries and arrays, using library enumeration
- Get visual identification of problematic torsions on the fly, using Torsion Analysis
- Accelerate the pace of innovation and achieve project milestones more quickly and with better outcomes
- Better utilize human and computer resources, leading to fewer failed ‘wet’ experiments, lower cost and reduced cycle times
- Give additional insights into your projects and molecules by using novel cutting-edge methods to study your molecular systems, and generating detailed and information-rich high-resolution images
About the presenter
Sofia graduated from the National Technical University of Athens with a Master’s degree in Applied Mathematics and Physics. She completed her PhD in computational chemistry at the Michel group, University of Edinburgh. Her project involved derivation of force field parameters and binding studies for molecular systems, ranging from supramolecular host-guest systems to protein-ligand complexes. For the validation of her studies, she mostly used Free Energy Perturbation (FEP) calculations. Sofia joined Cresset in 2021 as part of the Postoctoral programme. She applies her expertise in Python programming and FEP calculations across different areas of the business. Projects she has been involved in to-date span molecular binding studies, software support and content creation.
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