At the recent D3R 2018 Workshop (https://drugdesigndata.org/) PhD student Michail Papadourakis presented blinded predictions of host-guest binding energies submitted to the SAMPL6. The results were among the top-ranked in terms for correlation coefficients (ca. 0.9) or MUE ( < 1 kcal.mol-1) for two host-guest families. Michail is already working hard on improving methodologies to adress systems for which predictions fared less well. 

Congratulations to Stefano Bosisio for a publishing in Chemical Science with the O'Hagan group at St Andrews a computational and experimental study on the drug-like properties of  ‘Janus face’ all-cis tetrafluorocyclohexyl rings.

Welcome to new postdoctoral-associate Salomé Llabrés. Salomé previously completed a postdoc with Ulrich Zachariae at the University of Dundee.

Read about some of the computational work on drug design and Cyclophilins that we have carried out thanks to ARCHER, the UK's national supercomputing service here.   

And finally a long overdue group photo, taken in the newly refurbished social space of the school of Chemistry. 

There is a PhD studentship opportunity to join the group from September 2018 in the area of biomolecular simulation methods. If you are passionate about computer-aided drug design and want to contribute next generation technologies check out this link.

Congratulations to Antonia and Jordi for publishing Impact of domain knowledge on blinded predictions of binding energies by alchemical free energy calculations in the Journal of Computer Aided Molecular Design.

There is a PhD studentship opportunity to join the group from September 2018 in the area of structure-based drug design. If you are passionate about drug design and want to learn about new approaches to structure-based drug design check out this link.

Welcome to new PhD students Michail Papadourakis and Marie Bluntzer, and undergraduate students Haofan Yang and Kirsten Ritchie ! 

Congratulations to Charis and Harris for publishing Pushing The Limits Of Detection Of Weak Binding Using Fragment Based Drug Discovery: Identification Of New Cyclophilin Binders in the Journal of Molecular Biology.