Upcoming fragment meet-ups:  An updated list of conferences for the rest of 2025 and into 2026 practicalfragments.blogspot.com/2025/07/fragme… Cambridge Healthtech Institute FBLD Conference NovAliX

Covalent inhibitors are characterized by a ratio of two constants. Bharath Srinivasan  explains that considering both, and how one affects the other, could help advance hits on difficult targets: practicalfragments.blogspot.com/2025/07/the-im… JMedChem Cancer Research UK ACS Publications Bio & Med Chem Content

High-throughput crystallography raise an urgent question of how to host data. Proposals from several luminaries, including head of the Protein Data Bank practicalfragments.blogspot.com/2025/07/how-ca… Nature Communications Manfred S. Weiss Naoki Sakai Diamond Light Source Protein Data Bank

An AI aggregator alert for artifact avoidance shows its work. With MEGAN, forewarned is forearmed: practicalfragments.blogspot.com/2025/07/can-ma… Angewandte Chemie

Stay clear of fake biology! The Chemical Probe Portal can alert astute researchers to artifacts. Ten years, >1170 compounds, and counting! practicalfragments.blogspot.com/2025/08/the-ch… Cancer Cell

Researchers inhibit two Mycobacterium tuberculosis enzymes with one compound using fragment screens and linking/merging to inhibit bacterial cholesterol metabolism practicalfragments.blogspot.com/2025/08/fragme… Madeline E. Kavanagh ACS Publications

"Unexpectedly high occurrence of wrong ligands."  Roche team examines > 200 high quality ligand-bound structures for fatty-acid binding proteins to gain lots of useful data, including sources of error practicalfragments.blogspot.com/2025/08/hundre… Structural Biology

Nice #fragment-to-lead story for KEAP1-NRF2 protein-protein interaction, starring crystallographic screening, structure-based design, and multiple assays to fill the Kelch pocket practicalfragments.blogspot.com/2025/08/fragme… Angewandte Chemie

Cooler simulations, refined docking: Thermal Titration Molecular Dynamics(TTMD) protocol modified for fragments correctly identifies binding modes practicalfragments.blogspot.com/2025/09/keepin… Stefano Moro JCIM & JCTC Journals

Bifunctional building blocks built to better build out fragment hits: practicalfragments.blogspot.com/2025/09/fragme… J. Am. Chem. Soc. University of York

Ligand efficiency (LE) is helpful for prioritizing non-covalent fragment hits - but what metrics can help rank irreversible ligands? Elsevier | ScienceDirect tackles the problem practicalfragments.blogspot.com/2025/09/covale…

Structure-informed fragment merging, without an actual X-ray structure.  A picomolar inhibitor against migraine target CGRP: practicalfragments.blogspot.com/2025/09/fragme… JMedChem ACS Publications

CHI's Discovery on Target meeting featured many approaches to screening for covalent hits. Also, techniques and data infrastructure essential to enable both human and machine learning Cambridge Healthtech Institute Genentech AstraZeneca MOMA Therapeutics Structural Genomics Consortium (SGC) practicalfragments.blogspot.com/2025/09/twenti…

Avidity advantage: TentaGel beads used to identify fragments binding to multimeric proteins. Nifty tricks allow screens on homodimers, with dozens of fragments at a time ACS Publications practicalfragments.blogspot.com/2025/10/exploi…

The PAINS of ivermectin - researchers take a closer look at the assays (and drug concentrations) behind the molecule's apparent antiviral activity  practicalfragments.blogspot.com/2025/10/iverme… ACS Publications

Is that halogen bond for real? An analysis of >16,000 structures provides a way to score potential halogen interactions between ligands and proteins practicalfragments.blogspot.com/2025/10/checki…

Metal-chelating fragments in pursuit of synthetic lethality yield a chemical probe inhibitor for the endonuclease FEN1 practicalfragments.blogspot.com/2025/10/fragme… ACS Publications

Fragment screen + fragment growing = the makings of a stereospecific chemical probe for RhoGDI2 ligand, a guanine nucleotide dissociation inhibitor practicalfragments.blogspot.com/2025/11/fragme… ACS Publications

Computational screening tool FrankenROCS starts with promising pairs of fragments, then hunts for commercially available molecules against Enamine Ltd 🇺🇦 vast catalog. Two mega screens find non-charged hits against the macrodomain of SARS-CoV-2 practicalfragments.blogspot.com/2025/11/search… James Fraser (A$AP J)

A new ligand efficiency metric normalizes for compound size, so values no longer plateau as a molecule grows. What sorts of decisions can that guide? practicalfragments.blogspot.com/2025/11/xle-so… AstraZeneca