Chem42可生成靶点特异的药物分子,提升设计精度与效率。
Chem42: a Family of chemical Language Models for Target-aware Ligand Generation
- 融合蛋白语言模型,实现分子与靶点的跨模态交互建模
- 在多个蛋白靶点上生成的分子具有更高结合亲和力与化学合理性
- 适合药物研发人员快速生成高潜力候选药物分子
革新药物发现不仅需要理解分子相互作用,更需能为特定生物靶点定制新配体的生成模型。尽管化学语言模型(cLMs)在学习分子性质方面取得进展,但多数未能融入靶点特异性信息,限制了从头生成能力。Chem42是一组前沿的生成式化学语言模型,通过整合原子级相互作用与来自互补蛋白语言模型Prot42的多模态输入,实现了分子结构、相互作用与结合模式的复杂跨模态表征。该框架可生成结构合理、可合成且具备增强靶点特异性的配体。在多种蛋白靶点上的评估表明,Chem42在化学有效性、靶点感知设计及预测结合亲和力方面均优于现有方法。通过缩小可行候选药物的搜索空间,Chem42有望加速药物发现流程,为精准医疗提供强大生成式AI工具。其模型已在huggingface.co/inceptionai公开发布。
原文摘要 · Abstract (English)
Revolutionizing drug discovery demands more than just understanding molecular interactions - it requires generative models that can design novel ligands tailored to specific biological targets. While chemical Language Models (cLMs) have made strides in learning molecular properties, most fail to incorporate target-specific insights, restricting their ability to drive de-novo ligand generation. Chem42, a cutting-edge family of generative chemical Language Models, is designed to bridge this gap. By integrating atomic-level interactions with multimodal inputs from Prot42, a complementary protein Language Model, Chem42 achieves a sophisticated cross-modal representation of molecular structures, interactions, and binding patterns. This innovative framework enables the creation of structurally valid, synthetically accessible ligands with enhanced target specificity. Evaluations across diverse protein targets confirm that Chem42 surpasses existing approaches in chemical validity, target-aware design, and predicted binding affinity. By reducing the search space of viable drug candidates, Chem42 could accelerate the drug discovery pipeline, offering a powerful generative AI tool for precision medicine. Our Chem42 models set a new benchmark in molecule property prediction, conditional molecule generation, and target-aware ligand design. The models are publicly available at huggingface.co/inceptionai.
Thank you to arXiv for use of its open access interoperability. PaperDance 不是 arXiv 官方产品;中文卡片由大模型生成,请以原文为准。