Molecular docking: Extrapolating to new scaffolds with Surflex-Dock
Автор: OptibriumLtd
Загружено: 2024-11-15
Просмотров: 427
Описание:
Interested in improving your binding mode predictions? Surflex-Dock is a unique method for molecular docking, offering automatic pipelines for ensemble docking, applicable to both small molecules and large peptidic macrocycles alike.
Join Drs Ajay Jain and Ann Cleves, experts in structure-based design, to explore the key features of Surflex-Dock, including scoring function, search methodology, and integration with molecular similarity approaches.
You’ll learn:
How we can automate complex preparation, alignment, selection, and preparation for docking, with a hands-on demonstration of Surflex-Dock in action addressing a variety of docking examples
How we can predict the binding modes of future ligands, using a temporal case study where target structures used for docking were determined prior to those of the ligands being docked
How Surflex-Dock can use non-macrocyclic complexes to predict the binding modes of macrocyclic ligands
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