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.
Screening and designing anti-microbial and anti-fungal agents including:
- Small molecule drugs
- Linear and cyclic peptides
- Improved product efficacy by rapid, large-scale screening
- Cost reduction by reducing number of lab experiments required
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).
To find out more about our approach – or to apply it to other classes of molecules – contact us