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How the AI revolution can accelerate early drug discovery

Can AI and ML accelerate delivery of a final drug candidate?

Discovery of High-Affinity Amyloid Ligands Using a Ligand-Based Virtual Screening Pipeline

In this publication, co-authored by Cresset CSO, Mark Mackey, a 3-stage ligand-based virtual screening pipeline was used to discover new amyloid fibril-binding ligands.

Virtual Screening in Modern Computational Chemistry

In this publication within International Pharmaceutical Industry, Cresset's Chief Scientific Officer, Mark Mackey and Postdoctoral Scientist, Scott Midgley discuss the technical and practical considerations for modern virtual screening approaches.

Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization at Scale

In this publication coauthored by Cresset CSO Mark Mackey, the Open Force Field QCSubmit and BespokeFit software packages were presented, which facilitate the fitting of torsion parameters to quantum mechanical ...

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