Amazing tour de force, Jordy Homing Lam! The first comprehensive NMA algorithm to work on NVIDIA GPUs with >250 acceleration and scalable to 20M atoms. Utility in many apps, e.g. capturing dynamics in cryoEM/cryoET.

And It is out: rdcu.be/dFEVB
Congratulations Jordy Homing Lam and Aiichiro Nakano!

The INCHING paper is not even out yet (hopefully this week...), but Jordy Homing Lam is already receiving accolades for it. He won the highly competitive Chemical Computing Group Excellence Award and will give a talk at Fall 2024 ACS national meeting! Congratulations Jordy!

An exciting collaboration with Fokin Lab USC , BryanRoth and ALex Makriyannis labs showing how a single super scaffold can dramatically expand on-demand virtual screening space and yield great hits and lead compounds.

Virtual Screening of a Chemically Diverse “Superscaffold” Library Enables Ligand Discovery for a Key GPCR Target | ACS Chemical Biology pubs-acs-org.libproxy2.usc.edu/doi/full/10.10…

Preliminary results for CACHE #4 are out: 1688 compounds predicted by 23 participants to bind the TKB domain of CBLB were tested. 10 bind CBLB and not an unrelated target. 9 participants advance to Round 2: hit expansion. bit.ly/3vOCFKB Structural Genomics Consortium (SGC) Conscience

This drug class is exceeding all expectations, well beyond weight loss, with new clinical trial data this week for heart disease and #Parkinsons
A rundown and where we're headed in the new Ground Truths (link in profile) and a companion podcast w/ Daniel J Drucker

Novel drug targets in 2023 bit.ly/3VLYwwP

The new drugs approved last year included agents with 12 targets not previously modulated by approved drugs, such as the neurokinin 3 receptor, complement factor B and SOD1. Find out more in this article from DruggableGenome

Wow!
Time-resolved cryo-EM of G-protein activation by a GPCR
Congrats!
nature.com/articles/s4158…

Thanks to generative #AI , a drug that counters fibrosis (scarring), and possibly modulates the tissue aging process, with its mechanism elucidated, has been rapidly advanced to clinical trials for IPF
nature.com/articles/s4158…
Nature Biotechnology Alex Zhavoronkov, PhD (aka Aleksandrs Zavoronkovs) Insilico Medicine

Amazing work by Justin S. Smith, Olexandr Isayev 🇺🇦🇺🇸 and their crew! ANI does reactions and discovers new molecules!
nature.com/articles/s4155…

In-depth perspective on the first CACHE challenge in Nature Reviews Drug Discovery nature.com/articles/d4157… #compchem Structural Genomics Consortium (SGC) Conscience

Enjoying the visit by AI-in-Chemistry wizard Olexandr Isayev 🇺🇦🇺🇸 Isayev and his talk for the ChemBio/CNT3D joint seminar. Please also join us for the Drug Discovery Innovation Workshop tomorrow, where Oles gives another talk tinyurl.com/DDIWork

Please join us for DDI Workshop at USC, MCB-101/102 on Feb 23rd, for talks from leaders in drug discovery from USC, UCSF, CMU, UCI + pharma, discussion panel, and networking at lunch, posters and reception.
Details: tinyurl.com/DDIWork
RSVP: tinyurl.com/DDIRSVP
Pls RT

Full catalogs of Enamine MADE Building Blocks and Enamine REAL compounds are all searchable at chem-space.com/search.
Many thanks to our partners from Chemspace for their valuable contribution!

In light of the recent avalanche of VMAT2 structures, Ravi Yadav and I wrote a 'Research Highlight': Packaging monoamine neurotransmitters. Out in Cell Research. rdcu.be/dwp8Z

CACHE#1 results are in: bit.ly/48zjBhI. No prior ligand for the target. 1955 compounds predicted by 23 experts. 7 convincingly confirmed experimentally. This is the state-of-the-art. Exploration of modern AI techniques in 6 of the 7 top performing methods. #compchem

In our latest paper we discover, literally, 100's of thousands of new 5-HT2A chemotypes as potentially structural novel psychedelics
#psychdelics
biorxiv.org/content/10.110…

2023 Novel Small Molecule FDA Drug Approvals

Full article, high-resolution PDF, and more details: drughunters.com/4aS31en

And also introducing PhysicsML - a package for physics-based/related models, providing a freely available, standardised and modular interface for handling, building and training 3d models with an emphasis on #neuralnetpotentials . Find out more: exscientia.github.io/physicsml/