Structure-based drug design is the design and optimization of a chemical structure with the goal of identifying a compound suitable for clinical testing — a drug candidate. It is based on knowledge of ...
Abstract: Structure-based drug design (SBDD) is a critical subtask in the drug discovery process, with deep generative models playing a pivotal role. Inherently, drug design is a multi-objective task ...
Abstract: Cyclic peptides become attractive therapeutic candidates due to their diverse biological activities. However, existing deep learning-based sequence design models, such as ProteinMPNN, are ...
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