New cheminformatics package for Molecular Alignment and 3D Similarity Scoring #cheminformatics #rdkit #memo iwatobipen.wordpress.com/2024/08/08/new…

Accurate Prediction of Rat Acute Oral Toxicity and Reference Dose for Thousands of Polycyclic Aromatic Hydrocarbon Derivatives Based on Chemometric QSAR and Machine Learning #machinelearning #compchem pubs.acs.org/doi/abs/10.102…

The newly approved #Lecanemab drug for #Alzheimers is too costly for the #NHS. This will be a trend, going forward. We have a lot of amazing #biotech and #healthcare innovation, but it's expensive. Living longer will be possible, if you have enough money. bbc.co.uk/news/articles/…

AI tackles one of the most difficult challenges in quantum chemistry phys.org/news/2024-08-a…

If you live in the UK (but also applicable to other countries)... Everything is getting worse. Living standards are collapsing at an alarming rate. Let's explore healthcare, law and order, education and housing. Healthcare: - The NHS is failing to onboard new critical

Scientists Texas A&M University tackle the challenges of structure-based drug design with a new #AI approach. Their #Frag2Seq model applies language models to generate drug molecules fragment by fragment, showing promise in creating more effective target-specific drugs. cbirt.net/revolutionizin…

A New Fingerprint and Graph Hybrid Neural Network for Predicting Molecular Properties pubs.acs.org/doi/10.1021/ac… #JCIM Vol64 Issue15 #MachineLearning #DeepLearning

Hybrid Diffusion Model for Stable, Affinity-Driven, Receptor-Aware Peptide Generation #machinelearning #compchem pubs.acs.org/doi/abs/10.102…

The trouble with today's #AI hype: a rant... Current hype is around #chatbots using #transformer models. Sure, chatbots are impressive and took the world by storm, but they are also nowhere close to #AGI or being able to automate the average worker. But will they be soon? No.

Generative Deep Learning-Based Efficient Design of Organic Molecules with Tailored Properties Sungnam Park 1. Exciting advances in generative deep learning have enabled the efficient design of organic molecules with tailored optical properties, applicable to OLEDs, OPVs, and

Very ominous and creepy. And the #Boeing #Starliner making this noise is now permanently docked at the #ISS?

Identifying Potent Breast Cancer Inhibitors Against ERalpha Target Using Pharmacophore Model, 3D-QSAR and MD Studies (Talha Bin Emran and co-workers) onlinelibrary.wiley.com/doi/10.1002/sl…

I will be presenting my poster at #EUROTOX2024, in Copenhagen, in a few days! Very excited. I have been using #AI, via #GraphNeuralNetworks and #KnowledgeGraphs, to build toxicological #QSAR models for brominated flame retardants. You can find my abstract published in

I am presenting a poster at #EUROTOX2024, on my latest #research on applying #GraphNeuralNetworks to #QSAR modelling for #toxicology. Come and find me, to discuss how #AI is changing this space! My asbtract: doi.org/10.1016/j.toxl…