Cell Permeability and Solubility of Series of Macrocycles and Linear Matched Pairs – July 2026
Pippa Scott2026-07-23T12:01:12+00:00What is in a structure? Cell Permeability and Solubility of Series of Macrocycles and
Overrepresentation Bias in Blood−Brain Barrier Permeability Prediction Models- July 2026
Pippa Scott2026-07-21T15:00:41+00:00Overrepresentation Bias Leads to Performance Overestimation in Blood−Brain Barrier Permeability Prediction Models: Characterization and
Spiro-Azetidine Oxindoles as Long-Acting Injectable RSV Antivirals- June 2026
MedChemica2026-07-21T15:10:15+00:00Spiro-Azetidine Oxindoles as Long-Acting Injectables for Pre-Exposure Prophylaxis against Respiratory Syncytial Virus Infections J.
Binding Free Energy Calculations for Drug Discovery- June 2026
Pippa Scott2026-07-21T15:09:16+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 Scott2026-07-21T15:19:47+00:00An Automated Workflow for Diagnosing Sampling Issues Caused by Slow Torsional Motions in Molecular
Structure-Guided Discovery of Selective Polo-Like Kinase 3 inhibitors- May 2026
Pippa Scott2026-07-21T15:17:36+00:00Structure-Guided Discovery of Selective Polo-Like Kinase 3 inhibitors ACS Med. Chem. Lett. 2026
The Open Molecular Software Foundation (OMSF) and the Growing Role of Open Source Software in Molecular Modeling- March 2026
MedChemica2026-07-21T15:35:44+00:00The Open Molecular Software Foundation (OMSF) and the Growing Role of Open Source
The Affinity Advantage- March 2026
MedChemica2026-07-21T15:36:51+00:00The Affinity Advantage J. Med. Chem. 2026, 69, 3, 1963–1969 To start with,
Do Amino-Oxetanes Resemble Amides? A Matched Molecular Pairs Property and Structural Comparison- February 2026
MedChemica2026-07-21T15:33:40+00:00Do Amino-Oxetanes Resemble Amides? A Matched Molecular Pairs Property and Structural Comparison J.
ActivityFinder: Toward the Fully Automatic Integration of Structural and Binding Affinity Data – Feb 2026
MedChemica2026-07-21T15:37:57+00:00ActivityFinder: Toward the Fully Automatic Integration of Structural and Binding Affinity Data As the
