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. practicalfragments.blogspot.com Joined February 2019-
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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
Finding ligands for RNA: the enthalpy, the entropy, & the limited benefits of positivity practicalfragments.blogspot.com/2025/06/playin… @ACSPublications
Careful, meticulous work on SARS-CoV-2 RNA finds hits, and suggests just how tough these targets could be practicalfragments.blogspot.com/2025/06/target… @angew_chem
Promising pockets on RNA: small-molecule binding sites found computationally with fpocketR and validated by experimental fragment screening. Complex RNA structures more likely to be ligandable than simpler ones practicalfragments.blogspot.com/2025/06/identi…
Unknown rings are bioactive - researchers sought out previously unmade fragments and matched them with likely protein targets to find tiny actives. Within chemical space, little gems remain to be mined practicalfragments.blogspot.com/2025/06/small-… @ACSPublications @unibern
High-throughput crystallography of >1000 crude reaction mixtures screened against oncology target PHIP(2) takes fragment with no activity to mid-micromolar inhibitor practicalfragments.blogspot.com/2025/05/crysta… @FrankvonDelft @philbiggin @DiamondLightSou @BiochemOxford @angew_chem @GrosjeanHarold
A macrocyle that prefers active KRAS Fragment screens against active form of cancer target #KRAS lead to macrocycles that exploit a new pocket near the switch I-II pocket practicalfragments.blogspot.com/2025/05/from-f… @CRUKScotland @JMedChem @Novartis
NMR for FBLD gets a boost via a clever new pulse sequence. Focusing on ligand protons reveals bound structure for KRAS hits practicalfragments.blogspot.com/2025/05/solvin… @stem_univie @ETH_en @ETH_DCHAB @nmr900@ETH@J_A_C_S
Protein-detect NMR without isotopic labeling ECHOS-ID technique from @abbvie sheds burdensome requirement but still finds weak binders practicalfragments.blogspot.com/2025/04/protei… @ACSMedChemLett
This year's CHI Drug Discovery Chemistry in San Diego featured a wealth of improved techniques for covalent and non-covalent fragment screens, success stories, and enabling chemistries practicalfragments.blogspot.com/2025/04/twenti… @CHI_Healthtech
Probing the cysteinome: 47 hinge-binding fragments crossed with 47 protein kinases yields potential drug starting points plus some general wisdom practicalfragments.blogspot.com/2025/04/a-libr… @uni_tue @angew_chem
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