Baumgartner Matthew P, Zhang Hongzhou
Computational Chemistry and Cheminformatics, Eli Lilly and Company Inc., San Diego, California 92121, United States.
Research Information and Digital Solution, Eli Lilly and Company Inc., Indianapolis, Indiana 46285, United States.
ACS Med Chem Lett. 2020 Sep 28;11(11):2331-2335. doi: 10.1021/acsmedchemlett.0c00458. eCollection 2020 Nov 12.
We present Admiral (Automated Docking and Molecular dynamics InfoRmatics and AnaLysis), a platform which automates the process of running molecular docking and molecular dynamics on compound designs for medicinal chemistry project teams. In addition to running the simulations, Admiral analyzes the simulation and automatically generates a PowerPoint slide, with the goal of having all the information required to decide whether to synthesize the compound in one place. This information includes results and analyses from the MD simulation, predicted ADME and physical-chemical properties, information on similar compounds in the SAR, and an animated GIF of the simulation. This report is then emailed to the compound designer, generally within the same day. Within Eli Lilly and Co., we have developed and deployed Admiral on an internal discovery project where it has been heavily used by the project team. Several additional discovery projects have adopted the platfom in recent months.
我们展示了Admiral（自动对接与分子动力学信息学及分析工具），这是一个为药物化学项目团队在化合物设计上自动化运行分子对接和分子动力学过程的平台。除了运行模拟外，Admiral还会分析模拟结果并自动生成一份PowerPoint幻灯片，目的是将决定是否合成该化合物所需的所有信息集中在一处。这些信息包括分子动力学模拟的结果和分析、预测的药物代谢动力学和物理化学性质、SAR中相似化合物的信息以及模拟的动画GIF。然后这份报告通常会在同一天通过电子邮件发送给化合物设计师。在礼来公司内部，我们已经在一个内部发现项目中开发并部署了Admiral，该项目团队大量使用了它。近几个月来，其他几个发现项目也采用了这个平台。
