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 Finlay Clark for winning a prize for his talk on ''Automated Adaptive Absolute Binding Free Energy Calculations'' at the 28th Young Modellers Forum meeting in Oxford, November 29th...
The group welcomes new PhD students Benedict Tan and Roy (Haolin) Du. Benedict is working on a molecular glues design project, in collaboration with the Centre for Targeted Protein Degradation...
Congratulations to Finlay Clark (3rd year PhD student) who has been named the 2024 winner of the Charles Rupert McIntyre Prize ! You can read more about Finlay’s achievements here...