Building Admiral, an Automated Molecular Dynamics and Analysis Platform,ACS Medicinal Chemistry Letters

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Building Admiral, an Automated Molecular Dynamics and Analysis Platform
ACS Medicinal Chemistry Letters ( IF 3.5 ) Pub Date : 2020-09-28 , DOI: 10.1021/acsmedchemlett.0c00458
Matthew P Baumgartner ₁ , Hongzhou Zhang ₂

Affiliation

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.

中文翻译：

构建 Admiral，一个自动化分子动力学和分析平台

我们推出了 Admiral（自动对接和分子动力学信息学和分析），这是一个平台，可以为药物化学项目团队自动运行化合物设计的分子对接和分子动力学过程。除了运行模拟之外，Admiral 还会分析模拟并自动生成 PowerPoint 幻灯片，目的是获得决定是否在一个地方合成化合物所需的所有信息。这些信息包括 MD 模拟的结果和分析、预测的 ADME 和物理化学性质、SAR 中类似化合物的信息以及模拟的动画 GIF。然后，该报告通常会在同一天内通过电子邮件发送给复合设计师。在礼来公司内部，我们在一个内部发现项目中开发并部署了 Admiral，该项目团队已大量使用该项目。近几个月来，其他几个发现项目也采用了该平台。

更新日期：2020-11-12

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