389 citations · 755 across the 7 of their papers we have counts for
7 papers
PoseBusters: AI-based docking methods fail to generate physically valid poses or generalise to novel sequences
Martin Buttenschoen, Garrett M. Morris, Charlotte M. Deane
The last few years have seen the development of numerous deep learning-based protein-ligand docking methods. They offer huge promise in terms of speed and accuracy. However, despit…
Drug Discovery under Covariate Shift with Domain-Informed Prior Distributions over Functions
Leo Klarner, Tim G. J. Rudner, Michael Reutlinger +4
Accelerating the discovery of novel and more effective therapeutics is an important pharmaceutical problem in which deep learning is playing an increasingly significant role. Howev…
Ranking of Communities in Multiplex Spatiotemporal Models of Brain Dynamics
James Wilsenach, Katie Warnaby, Charlotte M. Deane +1
As a relatively new field, network neuroscience has tended to focus on aggregate behaviours of the brain averaged over many successive experiments or over long recordings in order…
The prospects of quantum computing in computational molecular biology
Carlos Outeiral, Martin Strahm, Jiye Shi +3
Quantum computers can in principle solve certain problems exponentially more quickly than their classical counterparts. We have not yet reached the advent of useful quantum computa…
Investigating the potential for a limited quantum speedup on protein lattice problems
Carlos Outeiral, Garrett M. Morris, Jiye Shi +3
Protein folding is a central challenge in computational biology, with important applications in molecular biology, drug discovery and catalyst design. As a hard combinatorial optim…
Identifying networks with common organizational principles
Anatol E. Wegner, Luis Ospina-Forero, Robert E. Gaunt +2
Many complex systems can be represented as networks, and the problem of network comparison is becoming increasingly relevant. There are many techniques for network comparison, from…
Revisiting Date and Party Hubs: Novel Approaches to Role Assignment in Protein Interaction Networks
Sumeet Agarwal, Charlotte M. Deane, Mason A. Porter +1
The idea of 'date' and 'party' hubs has been influential in the study of protein-protein interaction networks. Date hubs display low co-expression with their partners, whilst party…