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On the Selectivity of Generative Models in Structure-Based Drug Design

Rajaonson, Ella Miray et al.
arXiv (All) · Papers
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artificial-intelligencemachine-learning
Designing small-molecule drugs that selectively bind to a target protein while avoiding unintended interactions with other proteins is essential for reducing side effects that contribute substantially to clinical attrition. Although structure-based drug design (SBDD) has advanced rapidly with deep l
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