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…
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…
Introduction 3D molecular modelling plays a vital role in modern drug discovery, offering powerful applications to streamline research, reduce costs,…
Introduction In early-stage drug discovery, medicinal chemists rely on predictive models to help guide which compounds to synthesise or test…
Introduction After training a classification model, we would like to evaluate its performance by using the trained model on an…
When evaluating any new technology, it is important to establish how you will validate whether it will deliver a return…
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…
What are neural networks? Neural networks (NNs) in various forms are very common nowadays, and specific architectures are used for…
How can I predict my compound’s absorption? The first of the ADMET properties relate to absorption. Understanding how a drug…
My hope is that these posts will be of interest to people who want to understand more of the nuts…
What are StarDrop and Semeta? Semeta is a tailored platform for DMPK scientists. It enables users to address key challenges…
Data curation for model building A model can only be as good as the data it has been trained on.…
Why focus on cytochrome P450 enzymes? CYPs are a ubiquitous superfamily of heme-containing monooxygenases responsible for approximately 70–80% of observed…
StarDrop — A Swiss Army knife for drug discovery It’s designed to fit right in with the other tools you…
What’s the purpose of a predictive model? What’s the value of predictive models for drug discovery? Most of the undergraduate…
Discover which metabolite prediction software is best for your needs in this comprehensive guide from Optibrium. Compare top tools like Meteor Nexus, MetaSite, and StarDrop to make informed decisions for drug metabolism prediction
We’re often asked, “What’s the difference between QSAR and imputation models?”, so I’m going to explain how the methods differ, their advantages and disadvantages, and when each approach is applicable.