Date: Thursday 26th October, 2023
Time: 2pm BST / 3pm CEST / 9am EDT / 6:30pm IST
Duration: 45 minutes
Effective visualization and analysis of drug discovery targets, even with limited information in relation to your protein target
Flare™ is Cresset’s comprehensive software platform for ligand-based and structure-based drug design. It enables computational and medicinal chemists to refine a wide portfolio of ideas, through developing a comprehensive understanding of their binding and molecular interactions. The ligand-based components of Flare are widely used in a full range of scenarios, and can be used exclusively, when there is limited information available in relation to the protein target.
In this webinar, you will learn how Flare can help you to:
- Analyse a data set when the bioactive conformation is unknown, using R-group analysis of 2D structures
- Align ligands based on both shape and electrostatics using 3D ligand alignment to a reference ligand
- Clearly visualize and compare a ligand series using Cresset’s unique electrostatic field points
- Clearly visualize areas of electrostatic match and mismatch between protein and ligand using the Electrostatic Complementarity™ component of Flare
- Easily find and understand activity and selectivity cliffs in your SAR using the Activity Miner™ component of Flare, a medicinal chemist-friendly ligand-based qualitative structure-activity relationship analysis and visualization tool
About the presenter
Jessica Plescia completed her PhD in Medicinal/Organic Chemistry at McGill University in Montreal, Canada. She then worked for two years at the contract research organization Nuchem Sciences and the global life sciences venture adMare Bioinnovations as a Research Scientist. Jessica has experience in medicinal chemistry research of anti-cancer and anti-Alzheimer’s therapeutics, as well as in computer-aided drug design, including virtual screening, QSAR, and in silico synthesis. As an Application Scientist at Cresset, Jessica’s responsibilities include training and supporting customers, enabling them to achieve their scientific goals using Cresset’s ligand-based and structure-based software solutions.