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- W2026480788 abstract "Current trends in computational de novo design provide a fresh approach to ‘scaffold-hopping’ in drug discovery. The methodological repertoire is no longer limited to receptor-based methods, but specifically ligand-based techniques that consider multiple properties in parallel, including the synthetic feasibility of the computer-generated molecules and their polypharmacology, provide innovative ideas for the discovery of new chemical entities. The concept of fragment-based and virtual reaction-driven design enables rapid compound optimization from scratch with a manageable complexity of the search. Starting from known drugs as a reference, such algorithms suggest drug-like molecules with motivated scaffold variations, and advanced mathematical models of structure-activity landscapes and multi-objective design techniques have created new opportunities for hit and lead finding." @default.
- W2026480788 created "2016-06-24" @default.
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- W2026480788 date "2013-12-01" @default.
- W2026480788 modified "2023-10-11" @default.
- W2026480788 title "De novo design – hop(p)ing against hope" @default.
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- W2026480788 doi "https://doi.org/10.1016/j.ddtec.2012.06.001" @default.
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