Discovery of the Clinical Candidate S‑892216: A Second-Generation of SARS-CoV‑2 3CL Protease Inhibitor for

AI in drug design: evolution or revolution? Darren sets out to explore the impact

Efficient Crystallization of Apo Sirt2 for Small-Molecule Soaking and Structural Analysis of Ligand Interactions

Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active

Cheminformatic Analysis of Core-Atom Transformations in Pharmaceutically Relevant Heteroaromatics J. Med. Chem., 2025, 68, 6,

Visualising lead optimisation series using reduced graphs Journal of Cheminformatics This month’s paper of

Quantum Chemical Evaluation and QSAR Modeling of N-Nitrosamine Carcinogenicity N-Nitrosamines (compounds containing the R2N-N=O

Discovery of 6‐Fluoro-5-{4-[(5-fluoro-2-methyl-3-oxo-3,4- dihydroquinoxalin-6 yl)methyl]piperazin-1-yl}‐N‐methylpyridine-2- carboxamide (AZD9574): A CNS-Penetrant, PARP1-Selective Inhibitor J. Med. Chem.,

A covalent chemical probe for Chikungunya nsP2 cysteine protease with anti-alphaviral activity and proteome-wide selectivity Sci.

Real-World Applications and Experiences of AI/ML Deployment for Drug Discovery After listening to Rob