A collaborative lead optimization workflow for computational and medicinal chemists

We demonstrate an efficient workflow for medicinal and computational chemists who need to share and effectively triage new ideas
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3 Hours

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In the latest Flareâ„¢ webinar, we showcase a lead optimization workflow utilizing Cresset in silico solutions. Here we 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 Free Energy Perturbation (FEP) calculations to predict binding affinity. 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.

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