Artificial intelligence and ultra-high performance computing methods and experiments for drug discovery: virtual screening, deep learning, molecular dynamics simulations, ADMET modelling, and experimental validation
Recent years have witnessed considerable progress in computer-aided drug discovery, driven by the incorporation of computational technologies within both academic and pharmaceutical environments. This evolution is marked by a significant accumulation of data pertaining to detailed three-dimensional structural information, ligand properties, and their interactions with therapeutic targets. The augmentation of computational capabilities and the accessibility of extensive chemical libraries containing billions of d…
Molecular Biomedicine
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