ANC Seminar - 15/10/19

Talk Title

Predicting the shapes of cyclic peptides


An estimated 75% of proteins involved in diseases cannot be drugged using current small molecule therapeutics. Finding drugs that bind to them would open up a new golden age in drug discovery.

To find these drugs, pharma is looking at new modalities, molecules beyond the standard small molecules that form the large majority of current successful drugs. One new modality is cyclic peptides – short proteins that form a head-to-tail loop. Cyclic peptides that successfully bind to current undruggable targets exist, making them great candidates for next-generation drugs.

For small molecules, empirical rules such as number of hydrogen bonds and size determine bioactivity. For cyclic peptides, these rules do not work. However, an emerging observation is that conformations play a similar, essential, role in determining bioactivity. One example of conformations determining bioactivity is the chameleonic behaviour of certain cyclic peptides. For example, cyclosporine can hide its hydrophilic groups inside a membrane, and have good passive membrane permeation.

In this talk, I will present our research in using molecular simulation, dimensionality reduction and clustering to identify the conformation of cyclic peptides and uses of these conformations to predict their primeaility. 


Dr Flaviu Cipcigan is a researcher at IBM Research UK and one of Forbes' 30 under 30 innovators and game changers. His research is at the interface between data, physics and biology.

Flaviu obtained his PhD from the University of Edinburgh, where he devised a new molecular model of water that predicts water's condensed phase properties while parameterising to molecular properties. He now applies molecular dynamics to discover and optimise new medicine and to combat global health challenges such as antibiotic resistance.


ANC Seminar - 15/10/19

Flaviu Cipcigan (IBM Research UK)

G.03, IF