Structure-based drug design with equivariant diffusion models.
Europe PMC REST API · Indexed academic record · Source published: Mon Dec 09 2024 00:00:00 GMT+0000 (Coordinated Universal Time) · Indexed here: Thu Oct 08 2026 09:08:13 GMT+0000 (Coordinated Universal Time)
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Structure-based drug design (SBDD) aims to design small-molecule ligands that bind with high affinity and specificity to pre-determined protein targets. Generative SBDD methods leverage structural data of drugs with their protein targets to propose new drug candidates. However, most existing methods focus exclusively on bottom-up de novo design of compounds or tackle other drug development challen
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