Virtual Membrane Binding and Permeation Assay | Virtual screening for anti-microbial peptides
04 Apr 2018
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Rapid screening of candidate compounds remains a major challenge for the pharmaceutical industry.  Accurate computation approaches to accelerate the discovery process and provide new insights into modes of action at molecular scale are very valuable.

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Rapid screening of candidate compounds remains a major challenge for the pharmaceutical industry.  Accurate approaches that accelerate the discovery process and provide new insights at a molecular scale can increase the number of lead compounds that can be screened, reducing costs by focusing lab testing on peptides with a high chance of success.

Our virtual assay rapidly screens potential anti-microbial peptides by computing free energies of binding and insertion into biological membranes in parallel using a HPC workflow. We then take a data-centric approach to identify novel peptide sequences which have anti-microbial properties but are harmless to human cells. This method has allowed us to discover new compounds and verify effectiveness in the lab.

You can access the virtual assay on our high performance computing systems via Platform as a Service (PaaS). Customising the workflow for new classes of applications or for activity against a different biological target could be approached through a collaborative R&D project.

​​​Applications

Screening and designing anti-microbial and anti-fungal agents including:
  • Small molecule drugs 
  • Linear and cyclic peptides ​

​​Benefits

  • Improved product efficacy by rapid, large-scale screening
  • Cost reduction by reducing number of lab experiments required​

Publications

F. Cipcigan, A. P. Carrieri, E. O. Pyzer-Knapp, R. Krishna, Y.-W. Hsiao, M. Winn, M. G. Ryadnov, C. Edge, G. Martyna, and J. Crain, “Accelerating molecular discovery through data and physical sciences: Applications to peptide-membrane interactions,” J. Chem. Phys. 148, 241744 (2018).

Ya-Wen Hsiao, Magnus Hedström, Valeria Losasso, Sebastian Metz, Jason Crain, and Martyn Winn. "Cooperative Modes of Action of Antimicrobial Peptides Characterized with Atomistic Simulations: A Study on Cecropin B." The Journal of Physical Chemistry B (2018),​ 122 (22), 5908-5921​.

​To find out more about our approach – or to apply it to other classes of molecules – contact us
 

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