Article

Structure-Aware Dual-Target Drug Design through Collaborative Learning of Pharmacophore Combination and Molecular Simulation

2023-12-11

Abstract excerpt

Dual-target drug design has gained significant attention in the treatment of complex diseases, such as cancers and autoimmune disorders. A widely employed design strategy is combining pharmacophores to incorporate the knowledge of structure-activity relationships of both targets. Unfortunately, it often struggles with long and expensive trial and error, because protein pockets of two targets impose complex structu...

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Literature Corpus work: 817f27d5-d3d4-516b-91f8-5fcd17090563
DOI: 10.1101/2023.12.10.571029

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