8–10 In recent years, there has been an increasing trend towards dual/multi-target drugs in FDA-approved medications, particularly in the treatment of malignant tumors and nervous system diseases, as well as digestive system and metabolic diseases. 11,12 Towards rational design of dual-target drugs, the pharmacophore combination strategy has been widely employed. 10,13–17 It includes simple “linking” of two distinct pharmacophores with a linker, “merging” of pharmacophores with shared fragments, and “fusing” of pharmacophores.
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Structure-aware dual-target drug design through collaborative learning of pharmacophore combination and molecular simulation.
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