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Building Admiral, an Automated Molecular Dynamics and Analysis Platform.

ABSTRACT: 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.

SUBMITTER: Baumgartner MP

PROVIDER: S-EPMC7667822 | biostudies-literature | 2020 Nov

REPOSITORIES: biostudies-literature

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Building Admiral, an Automated Molecular Dynamics and Analysis Platform.

Baumgartner Matthew P MP Zhang Hongzhou H

ACS medicinal chemistry letters 20200928 11

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 resu ...[more]

PMID: 33214849

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