Practical_Fragments
@PracticalFrag
A blog founded by Teddy Zartler and run by Dan Erlanson for Fragment-based Drug Discovery devotees to discuss non-confidential issues regarding fragments.
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Computational screening tool FrankenROCS starts with promising pairs of fragments, then hunts for commercially available molecules against @EnamineLtd vast catalog. Two mega screens find non-charged hits against the macrodomain of SARS-CoV-2 practicalfragments.blogspot.com/2025/11/search… @fraser_lab
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… @ACSPublications
Metal-chelating fragments in pursuit of synthetic lethality yield a chemical probe inhibitor for the endonuclease FEN1 practicalfragments.blogspot.com/2025/10/fragme… @ACSPublications
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…
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… @ACSPublications
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 @ACSPublications practicalfragments.blogspot.com/2025/10/exploi…
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 @CHI_Healthtech @genentech @AstraZeneca @moma_tx @thesgconline practicalfragments.blogspot.com/2025/09/twenti…
Structure-informed fragment merging, without an actual X-ray structure. A picomolar inhibitor against migraine target CGRP: practicalfragments.blogspot.com/2025/09/fragme… @JMedChem @ACSPublications
Ligand efficiency (LE) is helpful for prioritizing non-covalent fragment hits - but what metrics can help rank irreversible ligands? @sciencedirect tackles the problem practicalfragments.blogspot.com/2025/09/covale…
Bifunctional building blocks built to better build out fragment hits: practicalfragments.blogspot.com/2025/09/fragme… @J_A_C_S @UniOfYork
Cooler simulations, refined docking: Thermal Titration Molecular Dynamics(TTMD) protocol modified for fragments correctly identifies binding modes practicalfragments.blogspot.com/2025/09/keepin… @StefanoMoro1965 @JCIM_JCTC
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… @angew_chem
"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… @ActaCrystD
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… @mads_chem @ACSPublications
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
An AI aggregator alert for artifact avoidance shows its work. With MEGAN, forewarned is forearmed: practicalfragments.blogspot.com/2025/07/can-ma… @angew_chem
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… @NatureComms @ManfredSWeiss @nsakaii @DiamondLightSou @proteindatabank
Covalent inhibitors are characterized by a ratio of two constants. @bharath_IGC 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 @CR_UK @ACSBioMed
Upcoming fragment meet-ups: An updated list of conferences for the rest of 2025 and into 2026 practicalfragments.blogspot.com/2025/07/fragme… @CHI_Healthtech @FBLDconference @novalix_pharma
Agonists and inverse agonists for metabolic/diabetes target HNF4 (hepatocyte nuclear factor 4) using cell-based optimization of fragments practicalfragments.blogspot.com/2025/06/fragme… @ACSPublications
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