Development of a random background to understand ligand optimization
Pippa Scott2026-10-16T11:24:13+00:00Development of a random background to understand ligand optimization As a working medicinal
Overrepresentation Bias in Blood−Brain Barrier Permeability Prediction Models- July 2026
Pippa Scott2026-08-24T16:34:38+00:00My eye was drawn directly to the title of this paper and I
Binding Free Energy Calculations for Drug Discovery- June 2026
Pippa Scott2026-08-11T12:55:11+00:00Large-Scale Collaborative Assessment of Binding Free Energy Calculations for Drug Discovery Using OpenFE J.
An Automated Workflow for Diagnosing Sampling Issues Caused by Slow Torsional Motions in Molecular Simulations- May 2026
Pippa Scott2026-08-11T12:55:11+00:00An Automated Workflow for Diagnosing Sampling Issues Caused by Slow Torsional Motions in Molecular
The Open Molecular Software Foundation (OMSF) and the Growing Role of Open Source Software in Molecular Modeling- March 2026
MedChemica2026-08-11T12:55:11+00:00The Open Molecular Software Foundation (OMSF) and the Growing Role of Open Source
ActivityFinder: Toward the Fully Automatic Integration of Structural and Binding Affinity Data – Feb 2026
MedChemica2026-08-11T12:55:11+00:00ActivityFinder: Toward the Fully Automatic Integration of Structural and Binding Affinity Data As the
Practically Significant Method Comparison Protocols for Machine Learning in Small Molecule Drug Discovery – December 2025
MedChemica2026-08-11T12:55:11+00:00Practically Significant Method Comparison Protocols for Machine Learning in Small Molecule Drug Discovery
AI in drug design: evolution or revolution? – Aug 2025
Al Dossetter2026-08-11T12:55:11+00:00AI in drug design: evolution or revolution? Darren sets out to explore the impact
