Morgan Thomas

Preprint release 😀 of "Speak to a Protein," an AI co-scientist that facilitates data gathering and analysis in an interactive collaborative session. It is quite amazing to use. Preprint: arxiv.org/abs/2510.17826

Modern hit-finding with structure-guided de novo design: Identification of novel #GPCR ligands using reinforcement learning #RNN @MorganThomas263 @baoilleach @AndreasBenderUK chemrxiv.org/engage/rss/che…

@austinjtripp @LucyColwell37 @cwcoley Congrats, Austin!

On Friday I passed my PhD viva with @LucyColwell37 and @cwcoley. Thanks for the great discussion about past and future of machine learning for molecule discovery! 🧪🎓

#MolScore: a scoring, evaluation and benchmarking framework for generative models in de novo drug design jcheminf.biomedcentral.com/articles/10.11… with @MorganThomas263 @baoilleach @AndreasBenderUK in @jcheminf #GenAI #cheminformatics #CADD #DrugDesign

Our new library for generative de novo design using PyTorchRL. It is also compatible with MolScore for drug design objectives/benchmarking and PromptSMILES for chemically constrained generation.

More exciting work to come soon ...

promptsmiles is installable via pip, or you can check out our github: github.com/compsciencelab…

"PromptSMILES: Prompting for scaffold decoration and fragment linking in chemical language models" doi.org/10.26434/chemr… Thread 🧵

Postdoctoral positions available on machine learning, generative modelling for chemistry: compscience.org/postdoctoral20…

@marwinsegler @baoilleach Thanks @baoilleach and @marwinsegler !

@baoilleach @MorganThomas263 Congrats @MorganThomas263 !

3-in-1 blog post on #cheminformatics job opening, @MorganThomas263 finishing his PhD (congrats!!), and a Special Issue I co-edited. baoilleach.blogspot.com/2023/11/chemin…

#Molscore - A Scoring and Evaluation Framework for De Novo Drug Design - @MorganThomas263 @baoilleach @AndreasBenderUK @Cambridge_Uni @soseiheptaresco #AI #drugdesign - chemrxiv.org/engage/chemrxi…

Still time to submit abstracts for the 6th AI in Chemistry Symposium rscbmcs.org/events/aichem2…. #AIChem23 #compchem The deadline for oral presentation abstract submission is Midnight (BST), Friday 14th April 2023, poster abstract submission is Midnight (BST), Friday 5th May, 2023.

5) Although not discussed much in this review due to how recent they are, it'll be interesting to see how diffusion-based models fare in this field - particularly with regards to the type of ligand chemistry generated. Or, how they compare to induced fit docking softwares...

4) Ultimately, I think the current limiting factor is now fast, accurate binding mode and affinity prediction - either to act as scoring functions in goal-directed learning or to augment limited training datasets for distribution learning.

How are we doing with integrating structure-based approaches into generative molecular design? sciencedirect.com/science/articl…