Building Admiral, an Automated Molecular Dynamics and Analysis Platform.

ACS Medicinal Chemistry Letters
Matthew P Baumgartner, Hongzhou Zhang

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.

References

Mar 19, 2004·Journal of Medicinal Chemistry·Richard A FriesnerPeter S Shenkin
Mar 19, 2004·Journal of Medicinal Chemistry·Thomas A HalgrenJay L Banks
Apr 13, 2013·Journal of Computer-aided Molecular Design·G Madhavi SastryWoody Sherman
Jul 18, 2019·ACS Medicinal Chemistry Letters·Lewis R Vidler, Matthew P Baumgartner

❮ Previous
Next ❯

Related Concepts

Related Feeds

Bioinformatics in Biomedicine

Bioinformatics in biomedicine incorporates computer science, biology, chemistry, medicine, mathematics and statistics. Discover the latest research on bioinformatics in biomedicine here.

Related Papers

Medicine and Health, Rhode Island
Joseph H Friedman
Nursing Older People
Vicki Traynor, Jan Dewing
Kidney International
David Harris
Nursing Older People
Vicki Traynor, Jan Dewing
© 2021 Meta ULC. All rights reserved