A robotic platform for flow synthesis of organic compounds informed by AI planning
A robotic platform for flow synthesis of organic compounds informed by AI planning
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DOI：
10.1126/science.aax1566
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发表时间：
2019-08-09
期刊：
影响因子：
56.9
通讯作者：
Jensen, Klavs F.
中科院分区：
文献类型：
--
作者：
Coley, Connor W.;Thomas, Dale A., III;Jensen, Klavs F.
复杂有机分子的合成需要几个阶段，从构思到执行，需要专业化学家投入时间和精力。在这里，我们报告了化学合成范例的一步，该范例将人工智能驱动的合成计划和机器人控制的实验平台相结合，将化学家从日常任务中解放出来。合成路线是通过数百万已发表的化学反应的概括而提出的，并在计算机中进行验证，以最大限度地提高其成功的可能性。其他实施细节由专业化学家确定，并记录在可重复使用的配方文件中，这些文件由模块化连续流平台执行，该平台由机械臂自动重新配置，以设置所需的单元操作并进行反应。这种计算机增强化学合成策略已针对 15 种药物或类药物物质进行了验证。
The synthesis of complex organic molecules requires several stages, from ideation to execution, that require time and effort investment from expert chemists. Here, we report a step toward a paradigm of chemical synthesis that relieves chemists from routine tasks, combining artificial intelligence-driven synthesis planning and a robotically controlled experimental platform. Synthetic routes are proposed through generalization of millions of published chemical reactions and validated in silico to maximize their likelihood of success. Additional implementation details are determined by expert chemists and recorded in reusable recipe files, which are executed by a modular continuous-flow platform that is automatically reconfigured by a robotic arm to set up the required unit operations and carry out the reaction. This strategy for computer-augmented chemical synthesis is demonstrated for 15 drug or drug-like substances.