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Presentations from the Cresset User Group Meeting 2021

The Cresset User Group Meeting was held virtually again this year. Thank you to everyone who attended.

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Below are summaries of the presentations delivered during the meeting. If you were unable to attend the meeting, or if you'd like to hear about the latest Cresset science, you can request recordings of the presentations using the form below.

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Introducing Flare™ V5, your integrated platform for ligand and structure-based design

We introduce the new science, features and enhancements of ligand-based methods in Flare V5, and reveal plans for the future evolution of Flare as an integrated platform for drug discovery.

The science behind ligand-based design in Flare V5

Learn more about the new features for ligand-based design in Flare, including changes to our field algorithms, access to our advanced conformer generation and ligand alignment algorithms through a new Python™ API, and more.

Integrating different modeling approaches to address a broad issue in drug safety

We describe how we applied Cresset’s ligand and structure-based approaches to build predictive models that enabled drug discovery teams to profile their compounds for potential inotropic side effects.

New and improved structure-based methods in Flare and docking in Spark™

In Flare, we present the new molecular dynamics-based water analysis with GIST, significant enhancements to FEP speed and accuracy, and enhanced molecular dynamics, protein minimization and docking. In Spark, we will guide you through the new docking feature, which enables you to find results that make new ligand-protein interactions for your molecules.

The science behind structure-based design in Flare V5

Explore the new science in Flare V5, including major improvements to the Flare FEP workflow, access to a new water analysis method, and a sneak peek at exciting new research coming out of the Cresset labs.

The synergistic relationship between ligand and structure-based methods in Flare

The synergy between ligand and structure-based models in Flare V5, enables a more detailed, informative view of project data that provides vital insights for ligand design.

Benchmarking Flare FEP and Open Force Field at Merck KGaA (Christine Schindler, Merck KGaA)

We present an evaluation of the accuracy of Flare FEP on a subset of the Merck FEP benchmark and datasets from two in-house projects. We also report results of an evaluation of the Open Force Field on a large set of proprietary molecules with respect to geometry optimizations as well as using this force field in free energy calculations.

BaySpace3D: searching large 3D spaces

With BaySpace3D we developed a high-quality 3D pharmacophore method as a more sophisticated and reliable way to quickly search large combinatorial libraries. The method uses a fragmentation and recombination approach within Cresset’s Spark tool to rapidly locate regions of the library space which are similar to the query molecule in terms of shape and electrostatics.

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