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Combined In Silico and In Vitro Evidence Supporting an Aurora A Kinase Inhibitory Role of the Anti-Viral Drug Rilpivirine and an Anti-Proliferative Influence on Cancer Cells

Best Practices for Alchemical Free Energy Calculations

Assessment of Binding Affinity via Alchemical Free Energy Calculations

Electrostatic Complementarity as a Fast and Effective Tool to Optimize Binding and Selectivity of Protein–Ligand Complexes

Accurate Protein Electrostatics Add a New Dimension to Structure-based Design

Tim Cheeseright, Katriona Scoffin

Lessons and Successes in the Use of Molecular Fields

P Tosco, M Mackey

Using computational methods to elucidate protein-ligand interactions

Katriona Scoffin

Chemical Reaction

Giovanna Tedesco, Katriona Scoffin

Flavours, Fragrances and Force fields

Martin Slater, Katriona Scoffin

Where are the gaps in your data?

Giovanna Tedesco, Katriona Scoffin

Optimizing compound selectivity through multi-dimensional activity cliff analysis

Tim Cheeseright, Mark Mackey

Sky’s the Limit

Tim Cheeseright, Katriona Scoffin