In drug discovery, collecting insights about key protein-ligand interactions is essential both to validate binding mode hypotheses and to design and prioritize compounds for synthesis. From these results can come robust conclusions about structure-activity relationships (SAR).
In this online workshop, we will present fast yet accurate ways as to how FlareTM can help inform the design of new molecules. We will take a small dataset of ligands that target a protein of interest and run quick design and triage protocols. We will demonstrate the usefulness of both quantitative and qualitative results to better understand the SAR and to inform design decisions.
In these sessions, we will demonstrate how to…
- Prepare proteins and ligands and explore the active site and the key intermolecular interactions.
- Run generative design tools such as Hit Expander.
- Use and understand Cresset’s Electrostatic ComplementarityTM feature, a quick and unique approach that is invaluable in the understanding of binding modes, SAR, and ligand selectivity.
- Run docking calculations as another example of a scoring metric to aid in prioritization of new molecules.
- Create customized Radial Plots to quickly triage designs using a Multi-Parameter Optimization (MPO) protocol.
At the end of this online workshop, you will understand the valuable insights provided by Flare Designer to guide the discovery of novel therapeutic molecules, to shorten project timelines, and to increase the probability of success.
The Presenters
Morning session – 10am GMT | 5am EST | 3:30pm IST
Boyli Ghosh, Senior Solutions Scientist
Anna Cavalleri, Solutions Scientist
Afternoon session – 3pm GMT | 10am EST | 8:30pm IST
Natercia Braz, Senior Solutions Scientist
Ramya Nuti, Solutions Scientist