arXiv:2409.11654q-bio.QMcs.AI2024-09被引 173

用AI构建可模拟细胞行为的虚拟细胞,助力疾病研究与药物开发。

How to Build the Virtual Cell with Artificial Intelligence: Priorities and Opportunities

  • 基于生物数据训练高保真虚拟细胞,跨尺度学习细胞机制。
  • 支持可解释的数字实验,预测细胞对干扰的响应。
  • 适合生物医学、药企及AI研究者探索细胞机制与新靶点。

细胞是生命最基本的单位,准确建模对理解生物学和揭示疾病根源至关重要。人工智能(AI)与大规模实验数据的结合,为构建虚拟细胞提供了新机遇。本文提出一个愿景:利用AI技术,从多尺度生物数据中直接学习,构建高保真虚拟细胞,实现对细胞及其系统在不同条件下的仿真。虚拟细胞需具备跨尺度生物实体的通用表征能力,并支持可解释的体外实验,通过虚拟仪器预测和理解其行为。我们进一步探讨了实现该愿景所面临的挑战与需求,包括数据要求、评估策略、社区标准与协作机制,以确保生物准确性与广泛实用性。未来,AI虚拟细胞有望帮助识别新药物靶点,预测细胞对扰动的响应,并扩展假设探索的规模。通过学术界、慈善组织、生物制药及AI产业的开放科学合作,全面预测性理解细胞机制与相互作用已近在咫尺。

原文摘要 · Abstract (English)

The cell is arguably the most fundamental unit of life and is central to understanding biology. Accurate modeling of cells is important for this understanding as well as for determining the root causes of disease. Recent advances in artificial intelligence (AI), combined with the ability to generate large-scale experimental data, present novel opportunities to model cells. Here we propose a vision of leveraging advances in AI to construct virtual cells, high-fidelity simulations of cells and cellular systems under different conditions that are directly learned from biological data across measurements and scales. We discuss desired capabilities of such AI Virtual Cells, including generating universal representations of biological entities across scales, and facilitating interpretable in silico experiments to predict and understand their behavior using virtual instruments. We further address the challenges, opportunities and requirements to realize this vision including data needs, evaluation strategies, and community standards and engagement to ensure biological accuracy and broad utility. We envision a future where AI Virtual Cells help identify new drug targets, predict cellular responses to perturbations, as well as scale hypothesis exploration. With open science collaborations across the biomedical ecosystem that includes academia, philanthropy, and the biopharma and AI industries, a comprehensive predictive understanding of cell mechanisms and interactions has come into reach.

虚拟细胞AI建模生物信息学药物发现

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