![]() ![]() Here we review recent advances in ligand discovery technologies, their potential for reshaping the whole process of drug discovery and development, as well as the challenges they encounter. Highly synergistic are developments in deep learning predictions of ligand properties and target activities in lieu of receptor structure. This includes structure-based virtual screening of gigascale chemical spaces, further facilitated by fast iterative screening approaches. ![]() Taking full advantage of these resources requires fast computational methods for effective ligand screening. This shift is largely defined by the flood of data on ligand properties and binding to therapeutic targets and their 3D structures, abundant computing capacities and the advent of on-demand virtual libraries of drug-like small molecules in their billions. Computer-aided drug discovery has been around for decades, although the past few years have seen a tectonic shift towards embracing computational technologies in both academia and pharma. ![]()
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