Department of Chemical Engineering, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, MA 02139, USA.
Department of Mechanical Engineering, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, MA 02139, USA.
Science. 2019 Aug 9;365(6453). doi: 10.1126/science.aax1566.
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.
复杂有机分子的合成需要经历多个阶段，从构思到执行都需要专家化学家投入时间和精力。在这里，我们报告了朝着化学合成范式转变的一步，该范式将化学家从日常任务中解放出来，将人工智能驱动的合成规划与机器人控制的实验平台相结合。通过对数百万个已发表的化学反应进行概括，提出了合成路线，并通过计算机进行了验证，以最大限度地提高其成功的可能性。其他实施细节由专家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。该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演示。
