#cryoem
#structuralbiology
#sbdd
#crystallography

Our team will be at the #StructureBasedDrugDesignSummit February 3-5 in San Diego! Chat me and I can put you touch to set up a meeting. Meanwhile, explore #cryoEM structure-based drug design #sbdd webinars, case studies, posters, and more. 👉 ter.li/0r4bhl

Oops forgot some tags #cryoem #sbdd #crystallography

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...

Senior Scientist, Structural Chemistry

Opportunity in structural chemistry at Gilead (Foster City CA USA) #SBDD #CompChem #cheminformatics #ChemJobs #chemsky 🧪
gilead.yello.co/jobs/WnDxq2c...

Identification of nanomolar adenosine A2A receptor ligands using reinforcement learning and structure-based drug design - Nature Communications Here the authors combine a deep generative model with structure-based drug design and prospectively validate functionally active, nanomolar, A2A adenosine receptor ligands and solve their crystal stru...

Closing the loop on #GenAI for #GPCR #SBDD

www.nature.com/articles/s41...

tinyurl.com/yeyhfr7j

📢 We are excited to share our collaborative work on the first-in-class RAS:PI3Kα breaker, BBO-10203, which has now been published online in science.org !

🔗 Read the full article here: www.science.org/doi/10.1126/...

#KRAS #DrugDiscovery #SBDD
#BBOT #LLNL #FNLCR

So glad that I had the opportunity to present my current research topic to a broad audience with a Pint of Science!

Una de las mejores experiencias dando una charla sobre mi área de trabajo, para todos los públicos en mi ciudad!
#pint25ES #Oviedo #SciCommUU25 #GPCR #SBDD #immunetherapy

Anyone knows of any opensource/free tool for conformer generation faster than rdkit? And any more accurate? Or BOTH?!?!?! 🥲 #compchem #chemsky #sbdd

Available online - the Spotlight "FN3K: the (un)sweetest kinase" from Viraj Sanghvi @oncolab.bsky.social and colleagues.

#ProteinPhosphorylation #ProteinGlycation #AdvancedGlycationEndProducts #AGE #SBDD

Read it here: authors.elsevier.com/a/1ktQO3S6Gf...

(4/5) How do we push the field forward?

We need long-term, systematic benchmarking efforts with:

🔹 High-quality, unbiased datasets

🔹 Cross-industry collaboration

🔹 Open scientific discussions

Only then can we improve pose & activity prediction reliability in #SBDD!

#compchem #benchmarking

The Need for Continuing Blinded Pose- and Activity Prediction Benchmarks Computational tools for structure-based drug design (SBDD) are widely used in drug discovery and can provide valuable insights to advance projects in an efficient and cost-effective manner. However, d...

New Perspective on Community Benchmarking in Structure-Based Drug Design (SBDD)!

#SBDD predictions need reliable benchmarks - diverse targets, high-quality affinity & structural data, and blinded validation. Let’s make it happen!

🔗 Read more: doi.org/10.1021/acs....

#DrugDiscovery #CompChem

Macromolecular crystallography from an industrial perspective – the impact of synchrotron radiation on structure-based drug discovery Structure-based drug design has been a critical component of drug discovery for over 30 years, contributing to numerous approved drugs. The paper discusses the approach taken by AstraZeneca (Sweden) t...

Käck & Sjögren (2025) Macromolecular #crystallography from an industrial perspective – the impact of #synchrotron radiation on structure-based #DrugDiscovery | Journal of Synchrotron Radiation 32 #StructBiol #SBDD #CompChem #cheminformatics #OpenAccess #review #chemsky 🧪
doi.org/10.1107/S160...

4-5 options/scenarios/sttategies how to deal with water in #SBDD #CADD #MedChem ?

@darrylbmcconnell.bsky.social

Moving #CADD #AI for #GPCR #SBDD posts and discussions to #Bluesky !

bsky.app/profile/cdg-...

Expert Speaker Faculty | GPCRs-Targeted Drug Discovery Summit Europe View our world-class speaker faculty at the GPCRs-Targeted Drug Discovery Summit Europe | 26-28 November, London, UK.

Looking forward to interacting with GPCR experts at the GPCRs-Targeted Drug Discovery Summit - incl. Allosteric GPCR Drug Discovery workshop and presenting on Customising CADD for SBDD Targeting the Elusive Ligand & Water Induced GPCR Pocketome

gpcrs-europe.com/whats-on/spe...

#GPCR #CADD #SBDD

Modern hit-finding with structure-guided de novo design: identification of novel nanomolar adenosine A2A receptor ligands using reinforcement learning Generative chemical language models have demonstrated success in learning language-based molecular representations for de novo drug design. Here, we integrate structure-based drug design (SBDD) princi...

Closing the CADD AI SBDD loop - From GPCR structures to RNN de novo drug design and back again!

chemrxiv.org/engage/chemr...

#GPCR #AI #RNN #CADD #SBDD

Comparative Study of Allosteric GPCR Binding Sites and Their Ligandability Potential The steadily growing number of experimental G-protein-coupled receptor (GPCR) structures has revealed diverse locations of allosteric modulation, and yet few drugs target them. This gap highlights the...

Comparative Ligandability Analysis and new Nomenclature Allosteric GPCR binding sites

pubs.acs.org/doi/10.1021/...

tinyurl.com/ybthux9c

#GPCR #CADD #SBDD #ALLODD

Try to make SBDD work flow with Flow Based Programming(FBP) #cheminformatics #SBDD #RDKit #python If target structure of the drug discovery project is available, SBDD is one of the practical approach. Docking study is common method of SBDD. There are lots of docking simulation softwares recently n...

Try to make SBDD work flow with Flow Based Programming(FBP) #cheminformatics #SBDD #RDKit #python iwatobipen.wordpress.com/2024/05/25/t...

PhD student in structure-based drug design with focus on machine learning - Uppsala University, Sweden PhD student in structure-based drug design with focus on machine learning, Uppsala University, Department of Cell and Molecular Biology, Uppsala University

Funded #PhD position in structure-based #DrugDesign with focus on machine learning at Uppsala University (Sweden) closing 17-Jun-2024 #SBDD #CompChem #cheminformatics #ML #ChemPhD #chemsky 🧪
www.jobb.uu.se/details/?pos...

PhD position in structure-based RNA-ligand design (262809) | University of Bergen Job title: PhD position in structure-based RNA-ligand design (262809), Employer: University of Bergen, Deadline: Tuesday, May 21, 2024

#PhD position in structure-based #RNA #LigandDesign at University of Bergen (Norway) up to 4 years funding; starting August-2024; closing 21-May-2024 #CompChem #cheminformatics #CADD #SBDD #ChemPhD #chemsky 🧪
www.jobbnorge.no/en/available...

A short note (post) to self, but in case any others are also interested - "Using Molstar in Quarto" - embedding Mol* 3D viewer in Quarto docs - jhylin.github.io/Data_in_life...
#bioinformatics #cheminformatics #molstar #sbdd

Run virtual screening with only python! #chemoinformatics #SBDD iwatobipen.wordpress.com/2023/11/07/r...

Structural basis of agonist specificity of α1A-adrenergic... α1-adrenergic receptors (α1- AR) play critical roles in t...

Beautiful #cryoEM structures of α1A-adrenergic receptor in complex with endogenous and synthetic agonists 😍 These results provide insights into the design and development of selective agonists targeting individual α1-AR subtypes. #SBDD #GPCR https://go.nature.com/3sgZsg7

Live. Magazine Novartis Live Magazine

"Since we started our facility in 2016, cryo-EM has already contributed greatly to our drug discovery efforts", said Christian Weismann, who heads one of the most advanced #microscopy labs in the world on the Novartis campus in Basel.

#cryoEM #SBDD https://bit.ly/3DCDPsS

📣 Don't miss out! Join us tomorrow for a workshop diving into the SPA workflow, from sample preparation to data collection, followed by a talk on 'Accelerating Drug Discovery with Cryo-EM'.

⏰ June 2, 10:00-14:00 CEST

#DrugDiscovery #CryoEM #SBDD https://bit.ly/3WM8wov

⏰ May 24: don't miss this virtual workshop on membrane protein #cryoEM!

@MasiulisSimonas will share tips & tricks when working with membrane proteins & Andrija Sente from @MRC_LMB will dive into GABAA receptor #StructuralBiology!

#SBDD @thermosciEMSpec https://bit.ly/3MxmmHz

The #Kinase2023 10th @SCIupdate /RSC Symposium on Kinase Inhibitor Design is underway! Looking forward to two days of amazing scientific discussions. Be sure to drop by @thermosciEMSpec poster and discover more about #cryoEM structure-based drug design! #SBDD

.@StructureTx IPO Raises $161M for Pills to Rival Blockbuster Biologics.
$GPCR #GPCR #GLP1R #diabetes #drugdiscovery #SBDD https://bit.ly/3Iao27T

🚨 Last chance to register! 🚨

Don't miss this @theNASEM webinar on February 9 on how computation is accelerating structure-based drug design, hosted by Dr. Karen Akinsanya from Schrödinger, Inc.

#SBDD #DrugDiscovery #StructuralBiology... https://bit.ly/3RMh502