Macrocycles are becoming increasingly popular in drug discovery, due to their vast potential against previously “undruggable” targets. But the size and complexity of these molecules means that their design and optimisation is far from easy.
Watch Drs Ajay Jain and Ann Cleves, as they explore how to accurately predict the conformations and properties of macrocycles, to accelerate lead optimisation. They’ll touch upon:
Ann and Ajay discuss the science behind and applications of the eSim molecular similarity method, a ligand-based drug design approach which considers surface-shape, electrostatics, and directionally sensitive hydrogen-bonding when comparing two molecules.
From the manuscript “DOCKSTRING: Easy Molecular Docking Yields Better Benchmarks for Ligand Design”, Miguel García-Ortegón, Sergio Bacallado, et al¹ have developed…
