Andrey V. Ilatovskiy, Ruben Abagyan and Irina Kufareva Quantum mechanics approaches to drug research in the era of structural chemogenomics International Journal of Quantum Chemistry 113
The rapid growth of 3D information about proteins and binding pockets creates remarkable opportunities for computational prediction of protein-ligand interactions. While ab initio QM approaches provide unprecedented accuracy in binding energy calculations, they are limited to only small systems. In the structural chemogenomics era, new approaches are needed that enable QM methodology application to systems as large as protein-ligand complex ensembles. This Perspective highlights recent advances towards bridging a gap between high-accuracy and high-volume computations in drug research.
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