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…
Pairing AI with human expertise We present a novel AI compound optimisation system, designed to include human oversight as a…
Ground truth matters more than algorithm hype In drug discovery, we deal in imperfect data. Assays are noisy. Endpoints are…
Like all humans, drug discovery scientists suffer from inherent biases that influence our decision making. Our intuition can sometimes be…
When are open-source drug discovery solutions a good fit? We should first clarify that when we’re speaking about open-source tools,…
What are parameters in machine learning models? The regular (non-hyper) parameters of an ML model are the numbers that it…
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…
What value does AI offer in drug discovery? The potential is huge: To learn more about the value we’re seeing…
ChatGPT can be great for the basics, but cannot replace expert human knowledge I’m going to quickly discount the most…
Introduction In early-stage drug discovery, medicinal chemists rely on predictive models to help guide which compounds to synthesise or test…
Defining value is the best place to start Before diving into the specifics of testing AI’s value, the first step…
Introduction After training a classification model, we would like to evaluate its performance by using the trained model on an…
What are information silos? The term is derived from agricultural usage where individual silos are used as stores for different…
Imagine you’re trying to find the correct key to unlock a treasure box, but there are billions of keys to…
What is Derek Nexus? Developed by Lhasa Limited, Derek Nexus is an expert-knowledge based system that draws on over 40…
Virtual screening is often powerful because it is fast (i.e., cheap) and can give new insights into your project much…
What are neural networks? Neural networks (NNs) in various forms are very common nowadays, and specific architectures are used for…