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Augmenting PyMOL’s World-Class Visualisation with Cutting Edge Science: Working towards Small Molecule Design for Chemists
The design of potent and selective small molecule therapeutics requires a detailed understanding of the interactions formed between our compounds and the host protein. We will begin our discussion by looking at how Schrödinger’s Maestro interface facilitates a deeper and more accurate understanding of these interactions, with particular emphasis being placed on critical interactions with solvent. We will then show how medicinal chemist focussed tools within Maestro (Ligand Designer) generate enhanced views of the ligand’s environment, opening up different approaches to compound optimisation. Finally, we will show how an individual contributor's ideas can be readily disseminated with the rest of the team via Schrödinger’s collaborative design platform, LiveDesign.

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Tatjana Braun