The next Industry Talk will be given by Iuni Trist and Elisa Moro of Evotec on Wednesday 23 September at 2 pm UK time.
Registration is free, click here for the Teams link.
Title: Understanding real conformations in solution to accelerate Drug Discovery @Evotec
Abstract: What if the conformations driving potency, selectivity, and ADME properties are not the ones you are designing?
While medicinal chemistry often focuses on a single bioactive structure, molecules exist as dynamic ensembles in solution. These populations can strongly influence not only target engagement through ligand preorganization, but also key developability properties including permeability, metabolism, solubility, and off-target activity.
At Evotec, we have established a platform that combines state-of-the-art in silico predictions with experimental NMR measurements to uncover the conformations molecules truly populate in solution. These actionable insights enable drug design teams to make better-informed decisions to rationally synthesize molecules with improved properties exploiting conformational drivers or cyclization strategies.
In this webinar, we will illustrate how solution-state conformational analysis can de-risk and accelerate drug discovery projects. We will also present examples showing how also routine NMR data can validate conformational design strategies and provide critical feedback to drug discovery teams, even without undertaking a full conformational ensemble study.
