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Happy to share our @chemicalscience.rsc.org paper where we extract a SAR model from HT crystallographic readouts of fragment elaborations in crude reaction mixtures!
Thanks to @kate-fieseler.bsky.social for co-writing and @philbiggin.bsky.social!
doi.org/10.1039/D5SC...
#MyFirstChemSci #FBDD #D2B

Client Challenge

I am delighted to share that my PhD work has been published in Nature Communications Chemistry 🎉

Huge thanks to all the people who contributed to this project.
Great job everyone! 👏
#AMR #FBDD #antibioticresistance #superbugs

www.nature.com/articles/s42...
www.nature.com/articles/s42...

Fragment-based drug discovery #FBDD is increasingly viable for membrane proteins using high-throughput #cryoEM. This blog covers cryoEM fragment screening workflows, resolution/occupancy needs for low-MW ligands, and technology advances for structure-guided #drugdiscovery. 👉 ter.li/73g8yx

🚨 Call for Exhibitors & Sponsors!
Join the 10th Fragment-based Drug Discovery Meeting 🧬
📅 14–16 Sept 2026 | 📍 Churchill College, Cambridge

Showcase your brand in this leading biochem event!
👉 Info & booking: lnkd.in/eQxkutFh

#FBDD #DrugDiscovery #Cambridge

🚨 Call for Exhibitors & Sponsors!
Join the 10th Fragment-based Drug Discovery Meeting 🧬
📅 14–16 Sept 2026 | 📍 Churchill College, Cambridge

Showcase your brand in this leading biochem event!
👉 Info & booking: lnkd.in/eQxkutFh

#FBDD #DrugDiscovery #Cambridge

Principal Beamline Scientist - XChem (11716)

Opportunity for beamline scientist (XChem) at Diamond Light Source (Harwell Oxfordshire UK) ref: 11716 | closing: 09-Nov-2025 #MX #StructBiol #FBD #FBLD #FBDD #chemsky 🧪
vacancies.diamond.ac.uk/vacancy/prin...

Electrophilic fragment screening using native mass spectrometry to identify covalent probes for surface cysteines Covalent chemical probes form a covalent bond with a target protein of interest to elicit an effect and methods to identify and characterise them are needed. We developed a native mass spectrometry (n...

Klose et al (2025) #Electrophilic #fragment screening using native mass spectrometry to identify covalent probes for surface cysteines. Aust J Chem 78 CH25081 #FBD #FBLD #FBDD #MS #ChemBiol #MedChem #cheminformatics #OpenAccess #chemsky 🧪
doi.org/10.1071/CH25...

Discovery of RNA-binding fragments using biolayer interferometry Structured RNAs are increasingly explored as novel pharmacological targets for a range of diseases. Therefore, evaluating methods for RNA-focused hit discovery is crucial. Biolayer Interferometry (BLI...

Interested in #FBLD or #FBDD for #RNA targets? Then read our newest paper on the discovery of RNA-binding fragments using biolayer interferometry (BLI). doi.org/10.1039/D5MD... #MedChem

Awesome talk from @ox.ac.uk Prof. Alex Bullock @leidenscience.bsky.social today. Neat examples of #neomorphic gain-of-function mutations driving disease by acting as #molecularglues and using #FBDD to expand the #druggability of E3ligases with thesgc.bsky.social‬
and #EUbOPEN @led3hub.bsky.social

Astex Careers Astex Careers Astex Pharmaceuticals is a world leader in innovative drug discovery and development. The company has successfully applied its proprietary Fragment-Based Drug Discovery platform to generate multiple new drug candidates that are progressing in clinical development. Successful collaborations have led to three launched oncology drugs (Kisqali® partnered with Novartis, Balversa® partnered with Janssen and Truqap™ partnered with AstraZeneca). Astex continues to grow and focuses on Neurological Disorders and Oncology.

Three (3) Sustaining Innovation #PostDoc opportunities in fragment-based design at Astex Pharmaceuticals (Cambridge UK) ref: SI/0825 | closing: 30-Sep-2025 #FBD #FBDD #SBDD #MedChem #ChemBiol #StructBiol #ChemPostDoc #PostDocJobs #chemsky 🧪
www.cloudonlinerecruitment.co.uk/Astex/Vacanc...

The ring system presents an unusual pharmacophore and this is a most excellent molecule with which to conclude the week #SynChem #BB #MedChem #DrugDesign #DrugDiscovery #FBDD #FBLD #cheminformatics #chemsky 🧪
enaminestore.com/catalog/EN30...

🎓 A big congratulation to our Master student Marc Romera Rivas, for successfully defending his thesis last week! 🥳✨

His work applying the fragment dissolved Molecular Dynamics (fdMD) methodology, has led to more accurate predictions of favorable protein-ligand interactions.

#fdMD #FBDD #IQTCUB

How can we house our crystallographic data? Three years ago we highlighted a growing debate about how and where to house crystallographic fragment data. With the recent surge in high-...

Practical Fragments post on Erlanson et al (2025 #OpenAccess) Where and how to house big data on small fragments. Nat Commun 16:4179 DOI: 10.1038/s41467-025-59233-z #FBD #FBDD #FBLD #StructBiol #MedChem #cheminformatics #DataScience #chemsky 🧪
practicalfragments.blogspot.com/2025/07/how-...

Advisor - Fragment-based Computational Design in Bracknell, United Kingdom | Research & Development at Lilly Apply for Advisor - Fragment-based Computational Design job with Lilly in Bracknell, United Kingdom. Research & Development at Lilly

Opportunity in fragment-based computational design at Lilly (Bracknell UK) ref: R-86733 #FBD #FBLD #FBDD #cheminformatics #CompChem #UKChemJobs #ChemJobs #chemsky 🧪
careers.lilly.com/us/en/job/R-...

Identifying ligand-binding pockets in RNA, computationally and experimentally Most drugs bind to proteins, but RNA provides many interesting targets. Unfortunately, finding drug-like small molecules that bind to RNA is...

Identifying ligand-binding pockets in #RNA, computationally and experimentally #FBLD #FBDD #CompChem #cheminformatics #chemsky 🧪
practicalfragments.blogspot.com/2025/06/iden...

Job advertisement

Funded #PhD: Generative machine learning acting on chemical fragment spaces at University of Hamburg (Germany) ref: 137 | start: 01-Sep-2025 | duration: 3 years | closing: 27-Jun-2025 #FBD #FBDD #cheminformatics #CompChem #ML #AI #ChemPhD #chemsky 🧪
www.uni-hamburg.de/en/stellenan...

Advisor - Fragment-based Computational Design in Bracknell, United Kingdom | Research & Development at Lilly Apply for Advisor - Fragment-based Computational Design job with Lilly in Bracknell, United Kingdom. Research & Development at Lilly

Opportunity in fragment-based design at Lilly (job available in 4 locations | UK: Bracknell | USA: Boston MA, Louisville CO, San Francisco CA) ref: R-86733 #FBD #FBDD #FBLD #CADD #CompChem #cheminformatics #ChemJobs #UKChemJobs #chemsky 🧪
careers.lilly.com/us/en/job/R-...

🚨New preprint
We extract structure–activity relationships (xSAR) directly from HT crystallography of crude reaction mixtures
⚡No hit resynthesis = faster DMTA
📄 doi.org/10.26434/che...
@oxfordbiochemistry.bsky.social
@diamondlightsource.bsky.social
@opig.stats.ox.ac.uk
@philbiggin.bsky.social
#FBDD

Reviewing the reviewers I recently published The Nature of Ligand Efficiency (NoLE) as a ChemRxiv preprint and this was featured (for all the right reasons) in ...

The Nature of #LigandEfficiency article on which my talk was based was originally submitted to J Med Chem and I reviewed the reviewers of the initial submission pour encourager les autres #LE #FBD #FBDD #FBLD #DrugDiscovery #DrugDesign #metric #chemsky 🧪
fbdd-lit.blogspot.com/2019/01/revi...

Fragments meet crypto! Two years ago today, Practical Fragment$ launched  a line of non-fungible tokens. Unfortunately, the NFT craze didn't last much longer than ...

Finally, something useful from Fragments.
practicalfragments.blogspot.com/2025/04/frag...
#FBDD #Chemsky

Text reads: At Domainex, our scientists are highly skilled and experienced in the design, synthesis and testing of both reversible and irreversible covalent inhibitors In-house covalent fragment library available Established workflows for both reversible and irreversible covalent fragments including: Mass-spectrometry (MS) based assay, Glutathione (GSH) reactivity assay (for irreversible inhibitors), Binding site identification by peptide mapping, Determination of the second order rate constant Kinact/Ki (for irreversible inhibitors), Determination of Kobs, maximum percentage of binding, and Koff rate (for reversible inhibitors), Structural biology characterisation

Do you need support for your #covalent inhibitor programme? Whether you need help identifying initial hits, optimising hits you've already identified, or profiling your covalent compounds, #Domainex has the expertise to drive your project forward.
www.domainex.co.uk/services/cov...
#FBDD

Reviewing the reviewers I recently published The Nature of Ligand Efficiency (NoLE) as a ChemRxiv preprint and this was featured (for all the right reasons) in ...

The Nature of Ligand Efficiency was originally submitted to JMC but the study proved a bit too spicy for two of the reviewers and, for the benefit of the journal’s editors, I reviewed the reviewers #LE #metric #MedChem #cheminformatics #FBDD #FBLD #chemsky 🧪
fbdd-lit.blogspot.com/2019/01/revi...

Integrating fragment-based screening with targeted protein degradation and genetic rescue to explore eIF4E function - Nature Communications A structure-guided fragment screen identified a compound, which interacts with a ligand-binding site of unknown function in eukaryotic initiation factor 4E (eIF4E). X-ray crystallography was used...

Sharp et al (2024) Integrating fragment-based screening with targeted protein degradation and genetic rescue to explore eIF4E function. Nat Commun 15 10037 #TPD #FBDD #FBLD #MedChem #DrugDesign #DrugDiscovery #OpenAccess #chemsky 🧪
doi.org/10.1038/s414...

The nature of ligand efficiency - Journal of Cheminformatics Ligand efficiency is a widely used design parameter in drug discovery. It is calculated by scaling affinity by molecular size and has a nontrivial dependency on the concentration unit used to express ...

While widely used in #DrugDiscovery #LE can’t accurately be described as a #metric because perception of efficiency varies with the arbitrary unit used to express affinity or potency (there is no ‘right’ unit) #cheminformatics #MedChem #DrugDesign #FBDD #FBLD #chemsky 🧪
doi.org/10.1186/s133...

Domainex at the 9th RSC-BMCS Symposium on Mastering Medicinal Chemistry with their poster.

#Domainex is at the 9th RSC-BMCS Symposium on Mastering Medicinal Chemistry today. If you are there, take a look at our poster "Using Direct-to-Biology in a Spectral Shift-PoLiPa Platform to Enable Fast Fragment Follow-Up for Adenosine A2a Antagonists"
#D2B #SpectralShift #FBDD #DrugDiscovery

Fishing for pearls more efficiently with a new NMR method NMR is the most venerable approach for finding fragments, and ligand-detected NMR is still among the more popular methods. But the amount o...

PEARLScreen (Perfect Echo for Advanced Relaxation-based Ligand Screen): A new ligand-detected #NMR method for detecting #fragment hits #FBDD #FBLD #DrugDiscovery #DrugDesign #MedChem #AnalChem #cheminformatics #chemsky 🧪
practicalfragments.blogspot.com/2025/03/fish...

An Integrated Approach to Fragment-Based Lead Generation:Philosophy, Strategy and Case Studies from AstraZenecas Drug Discovery Programmes Fragment-based lead generation (FBLG) has recently emerged as an alternative to traditional high throughput screening (HTS) to identify initial chemistry starting points for drug discovery programs. I...

My friend Jeff Albert recently passed away and this is a good way to remember him #FBDD #FBLD #MedChem #cheminformatics
An Integrated Approach to Fragment-Based Lead Generation:Philosophy, Strategy and Case Studies from AstraZeneca's Drug Discovery Programmes #chemsky 🧪
doi.org/10.2174/1568...

HB Donor Fragment Selection Themes [This post was updated on 11-Dec-2024 to reflect the publication of the 'HBDs in drug design' preprint as the K2022 article] In this post ...

Some thoughts on hydrogen bond donors in selection of fragments for screening #FBDD #FBLD #DrugDesign #DrugDiscovery #MedChem #cheminformatics #chemsky 🧪
fbdd-lit.blogspot.com/2022/07/hb-d...

A most excellent molecule with which to conclude the week (great for #SynChem and I'd also include this #oxetane in a fragment library) #MedChem #DrugDiscovery #DrugDesign #FBDD #FBLD #chemsky 🧪
new.enaminestore.com/catalog/EN30...