How do I assess similarities between molecules?
What is the similarity principle? The similarity principle is one of the key concepts in drug design. It implies that…
Optibrium partners with TalTech on EU-funded PhD programme to advance sustainable drug discovery
The research will focus on developing faster and more accurate methods for predicting drug metabolism. CAMBRIDGE, UK, 02 July 2025…
How can I predict toxicity in drug discovery?
The importance of predicting toxicity early in drug development Highlighting safety and toxicity early in the drug development process is…
Why don’t my QSAR models work?
Why QSAR models matter in drug discovery Before we start troubleshooting, let’s remember why we build and run these models…
Is it possible to create my own custom models and data processing algorithms within StarDrop?
Yes, StarDrop allows you to either create your own model/data-processing-algorithm or to integrate one from a third-party application into StarDrop…
Rapid AI generation of optimised compound designs, guided by user interaction
Pairing AI with human expertise We present a novel AI compound optimisation system, designed to include human oversight as a…
AI is not magic: A scientist’s guide to cutting through the hype
Ground truth matters more than algorithm hype In drug discovery, we deal in imperfect data. Assays are noisy. Endpoints are…
Does AI remove bias in drug discovery?
Like all humans, drug discovery scientists suffer from inherent biases that influence our decision making. Our intuition can sometimes be…
Open-source drug discovery software: It’s free, right?
When are open-source drug discovery solutions a good fit? We should first clarify that when we’re speaking about open-source tools,…
Machine Learning 101: How to optimise hyperparameters
What are parameters in machine learning models? The regular (non-hyper) parameters of an ML model are the numbers that it…
How do StarDrop and LiveDesign compare?
No glove fits every hand perfectly—and it’s the same with software tools. There’s no one-size-fits-all solution when it comes to…
Will AI replace chemists?
ChatGPT can be great for the basics, but cannot replace expert human knowledge I’m going to quickly discount the most…
How can categorical models provide value in supporting compound prioritisation?
Introduction In early-stage drug discovery, medicinal chemists rely on predictive models to help guide which compounds to synthesise or test…
Test and Prove the Value of AI in Drug Discovery
Defining value is the best place to start Before diving into the specifics of testing AI’s value, the first step…
How to evaluate the performance of QSAR/QSPR classification models?
Introduction After training a classification model, we would like to evaluate its performance by using the trained model on an…
What’s the impact of information silos in drug discovery?
What are information silos? The term is derived from agricultural usage where individual silos are used as stores for different…
How is AI transforming drug discovery chemistry?
Imagine you’re trying to find the correct key to unlock a treasure box, but there are billions of keys to…
