If you have an interest in computational #drugdesign (and any relevant background) then you could do much worse than come and work for me.

My startup, Kuano, are looking for two people to join our team to help us strengthen interactions between our computational platform (based on simulation and AI) and experienced drug hunters. See the ad and apply at https://www.kuano.ai/careers

How accurately can one predict drug binding modes using AlphaFold models?

"the accuracy of ligand binding poses predicted by computational docking to AF2 models is not significantly higher than when docking to traditional homology models and is much lower than when docking to structures determined experimentally without these ligands bound."

#StructuralBiology #DrugDesign #Alphafold @strucbio

http://biorxiv.org/cgi/content/short/2023.05.18.541346v1?rss=1

When I was a small boy, my mother tried to teach me names of flowers. I resisted and dismantled an alarm clock to find out functions of the components. Later tried rocket engines, hardware, software. Now I can tell for most things how they work and how they are made. And nature comes as the most fascinating in all this, still posing questions but revealing beautiful details with #DNA #RNA, #proteins, possible #drugdesign via #ai and #deeplearning and even #nlp tools in #biotech. The loop closed.

I have been on a podcast explaining what we do at my startup Kuano (computational #drugdesign ), maybe have a listen if that sounds interesting to you.

https://www.sciproglobal.com/blog/2023/02/life-sci-ai-the-podcast-s4-ep-1?source=t.co

RT @cressetgroup
💬 A glowing review for Flare™ from The University of Cambridge!

⭐⭐⭐⭐⭐

https://www.cresset-group.com/software/flare/

#university #academia #drugdiscovery #medicinalchemistry #drugdesign #medchem #computationalchemistry #compchem #cheminformatics #CADD

A two-faced selectivity solution to target SMARCA2 for cancer therapy

Noice bit of PROTAC action.
#DrugDesign #structuralbiology #Science #Research
https://www.nature.com/articles/s41467-023-36238-0

This looks useful for generating alternative conformations of various classes of proteins for drug design.

Biasing AlphaFold2 to predict GPCRs and Kinases with user-defined functional or structural properties

#DrugDesign #StrucuralBiology @strucbio #science #AlphaFold2
http://biorxiv.org/cgi/content/short/2022.12.11.519936v1?rss=1

Interesting (brute force) approach to identify allosteric sites in KRAS...

#Science #Research #Cancer #DrugDesign
http://biorxiv.org/cgi/content/short/2022.12.06.519122v1?rss=1

Have you (or your pets) taken gabapentin, for pain and/anxiety?

New preprint shows how it binds its target and paves the way for design of optimised therapeutics

Structural basis for CaVα2δ:gabapentin binding
http://biorxiv.org/cgi/content/short/2022.12.05.519047v1?rss=1

#CryoEM #StructuralBiology @strucbio #DrugDesign

#Introduction
I am a PhD student at ETH Zürich in the group of Gisbert Schneider.
My research focuses on the development of #deeplearning methods for small molecule #DrugDiscovery. This work mainly includes quantum machine learning, reaction prediction and structure-based de novo #DrugDesign.
#compchem #machinelearning

Preprint about fragment based drug campaign targeting PTP1b.

Noice.

#Crystallography #StructuralBiology
#Science #DrugDesign
https://www.biorxiv.org/content/10.1101/2022.11.14.516467v1?rss=1

Nice Kinase inhibitor / lung cancer paper:

"Biochemical and structural basis for differential inhibitor sensitivity of EGFR with distinct exon 19 mutations"

#StructuralBiology #Science #DrugDesign

https://www.nature.com/articles/s41467-022-34398-z

New approach to in silico drug screening, look promising.

"ToDD: Topological Compound Fingerprinting in Computer-Aided Drug Discovery"

#DrugDesign #DrugDiscovery
https://www.biorxiv.org/content/10.1101/2022.11.08.515685v1?rss=1

Mentioning this here as well: New(ish) review. Many geometric #deeplearning methods use the 3D structure of macromolecules to predict properties that are relevant for #drugdesign.
Preprint: arxiv.org/abs/2210.11250
Work with @atzkenneth & Gisbert Schneider.
#compchem #machinelearning #drugdiscovery (1/4)

Apparently an #introduction is in order :)

I'm a 3rd year PhD student in Gisbert Schneider's group at ETH Zurich, interesting in using #deeplearning and #quantummechanics for #drugdesign.

Room-temperature #crystallography reveals altered binding of small-molecule fragments to PTP1B

This looks like more really important information about differences between cryogenic and room temp fragment-based screening.

#DrugDesign #Science
https://buff.ly/3DDcWox

I'd better do another #introduction now I've moved my #fediverse home.

Hi, I'm Dave. I'm a Principal Laboratory #Research #Scientist (aka. Scientific officer) at the Francis Crick Insititute in #London.

I'm a #StructuralBiologist by training. I help run a group that studies #Kinase #signaling in human #health and #disease.

I do #Crystallography #CryoEM #Biophysics #DrugDesign and #Glycobiology. #Science