The Open Molecular Software Foundation (OMSF) and the Growing Role of Open Source Software in Molecular Modeling Reading this perspective is a humbling reminder that decades of progress in computational chemistry and molecular modelling has been underpinned by collaboration and permissive open source software licences. The authors present The Open Molecular Software Foundation (OMSF) as

The Affinity Advantage J. Med. Chem. 2026, 69, 3, 1963–1969   To start with, any Med Chem paper written by Mark Murcko is probably worth a read because as one of the key contributors to American medicinal chemistry over the last four decades, it’s worth listening to his experience. In this paper Mark argues¹ for

Do Amino-Oxetanes Resemble Amides? A Matched Molecular Pairs Property and Structural Comparison J. Med. Chem. ASAP Oxetanes have long been used in medicinal chemistry campaigns, yet have remained a controversial choice in design due to the lack of this chemotype amongst marketed drugs, until now. This controversy has largely been settled, thanks to the

ActivityFinder: Toward the Fully Automatic Integration of Structural and Binding Affinity Data As the drug discovery industry moves towards using AI models to predict protein-ligand complexes and compound activities, there has never been a greater need for robust and automated curation of structural datasets. Public databases, such as the Protein Data Bank (https://www.rcsb.org/) for protein

Design, modular synthesis and screening of 58 shape-diverse 3-D fragments     Fragment screening is a tried and tested method of finding quality hit matter for the target of interest, fragment-based drug discovery (FBDD) is thus widely adopted in both academic and industrial settings where ligand-target co-crystal or Cryo-EM structures can be obtained. For

Practically Significant Method Comparison Protocols for Machine Learning in Small Molecule Drug Discovery This open access hands-on perspective offers best-practice recommendations for rigorous method comparison in the domain of ML-based small-molecule property prediction. Given the burgeoning nature of the subject matter, the authors fulfil a contemporary community need in provisioning, by example, a state-of-the-art