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Исследования2026年9月22日
SpecOpt: Contact-Diff Reasoning for Agentic Molecule Optimization Toward Binding Specificity
Off-target protein binding is a major source of adverse effects for small-molecule drugs, yet most structure-based molecular design methods focus on generating selective compounds de novo rather than improving the selectivity of existing, well- characterized drugs. We introduce…
Thao Nguyen, Heng Ji·arXiv — cs.AI
Original SourceKey Takeaways
- 01.Off-target protein binding is a major source of adverse effects for small-molecule drugs, yet most structure-based molecular design methods focus on generating selective compounds de novo rather than improving the selectivity of existing, well- characterized drugs
- 02.We introduce…
This material is provided as an extended analytical summary.
Read full article at sourceAggregated within AI Qazaqstan national intelligence stream with author attribution.
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