"it's just a tool though, isn't it?" "no it's not, no - it's an alien life form" David Bowie's insights on the internet from 1999 sound exactly like he's talking about AI today

We are excited - and proud - report that, over the last 9 months, BDB curated and shared103K open-access, machine-readable protein-ligand binding data, melding it with the 74K new binding data curated by ChEMBL, for a total 177K increase in our holdings.

Talk: "John Mayfield: Managing and Searching One Trillion Compounds" presented at UCSF DOCK Meeting. #cheminformatics #Arthor #SmallWorld nextmovesoftware.com/talks/Mayfield…

The new PoseBusters paper does some super neat docking experiments! arxiv.org/abs/2308.05777 E.g. how DL methods generalize to different levels of seq similarity. And impact of relaxing DL structures on steric clashes etc. captured in the PoseBusters score.

We're delighted to be hosting @dr_greg_landrum on Mon Nov 20th at Comp Chem Kitchen CCK-20 — 5 pm GMT in Oxford Statistics 24-29 St Giles', OX1 3LB; register for Zoom. Refreshments at 4:30 pm. compchemkitchen.org/2023/10/24/sav… Comp Chem Kitchen Phil Biggin 🇪🇺 @coopallographer Fernanda Duarte Robert Paton

we made this: hasanyone.com

OPIGlets are out in force at #AIChem24, organised by our very own Garrett M. Morris DPhil students Lucy Vost, Arun Raja and Ísak Valsson are presenting posters, and Yael is giving a talk about her recent work MolSnapper on Wednesday! Please come and chat to them!

First the posters! Ísak Valsson is presenting his recent work on AEV-PLIG, a machine learning scoring function for binding affinity prediction chemrxiv.org/engage/chemrxi…

Lucy Vost tells us how we can improve chemical plausibility in 3D molecule generation via conditional training with distorted molecules (preprint coming soon!)

Finally, Arun Raja has explored the effectiveness of quantum chemistry pre-training GNNs for pharmacological property prediction openreview.net/pdf?id=ffSLXl6…

Arun Raja Finally, Yael Ziv gave a talk on her recent work MolSnapper, which demonstrates how diffusion models can be effectively conditioned for structure-based drug design. Check out the preprint here:  biorxiv.org/content/10.110…

Congratulations to Ísak Valsson on winning the RSC’s 7th AI in Chemistry People’s Poster Prize today! :-) Very proud of Ísak and his hard work developing AEV-PLIG in my group: doi.org/10.26434/chemr… Great collab w/ Phil Biggin 🇪🇺 Matt Warren & Aniket Magarkar #AIChem24 #AI

Congratulations to Ísak Valsson on winning the prestigious People’s Poster Prize at the RSC’s 7th "AI in Chemistry" symposium! 🔎Ísak’s research is on developing the AEV-PLIG method within Garrett M. Morris's group 🔗: stats.ox.ac.uk/news/isak-vals… #AIChem24

Posebusters, work by Martin Martin, Garrett Morris (Garrett M. Morris) & Charlotte Deane that identifies physically implausible molecular binding predictions, was featured by Nathan Benaich and Air Street Capital Capital in this year's State of AI Report. Full report: stateof.ai/2024-report-la…