In the latest Flare™ V10 webinar, we showcase a lead optimization workflow, utilizing Cresset in silico solutions. Here we will demonstrate a process of first reviewing ideas in collaboration with colleagues to aid the identification of interesting molecules, followed by further investigations with methods such as Docking, QSAR modeling and a production mode run using Flare™ Free Energy Perturbation (FEP). This optimization workflow is ideal for groups of medicinal and computational chemists who need to quickly triage new ideas and keep everyone informed of developments without the need for slide presentations.
About the presenters
Mari Goldsmith
Senior Application Scientist
Mari has over 20 years’ experience in the pharmaceutical industry at Lilly, starting off in analytical chemistry, focusing mainly on purification. Following the completion of her MChem via day release, she transitioned to medicinal chemistry working in therapeutic areas such as pain, endocrine and neuroscience, as well as two secondments in computational chemistry. Mari is now a Senior Application Scientist at Cresset, primarily working on the Torx platform.
Lauren Nelson
Senior Application Scientist
Dr Lauren Nelson completed her PhD in computational chemistry at Newcastle University. Her scientific research focused on the application of quantum mechanical (QM) and molecular mechanical (MM) methods to Free Energy Perturbation (FEP) calculations. During this time, Lauren worked on projects in collaboration with the Northern Institute of Cancer Research and the University of Edinburgh. At Cresset, Lauren has completed the Postdoctoral programme and is now a Solutions Scientist. In her current role, Lauren creates and delivers training material for Cresset products, continues to work with FEP methods, validating Flare FEP and creating case studies including her work with GPCRs, and develops her knowledge of both the structure and ligand based-methods Cresset offers.
