Looking beyond statistics: How do I determine whether a QSAR model will add value to my project?
Good statistics don’t guarantee good applicability. Performance metrics will tell you how well a QSAR model predicts known data, but they don’t tell you whether it will add practical value…
Enhanced ADME predictions : New and improved models in StarDrop 8
All models are available in StarDrop’s ADME QSAR module: pKa– Most acidic pKa– Most basic pKa– All pKa valueslogP (Octanol/Water)logD7.4 (Octanol/buffer…
Counting what counts: Structural descriptors in StarDrop
In medicinal chemistry, it’s often the little things, like the subtle changes in a molecule’s structure, that make the difference.…
Pushing the limits of QSAR modelling
Probably the most common use of machine learning (ML) in drug discovery is QSAR modelling, where we predict the properties…
Improving predictions of molecular properties with graph featurisation and heterogeneous ensemble models
Abstract We explore a “best-of-both” approach to modelling molecular properties by combining learned molecular descriptors from a graph neural network…
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…
Predicting selective herbicide activity with machine learning
The agrochemical industry is facing growing challenges around resistance, stringent regulations, and pressures to reduce the time and cost of…
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…
StarDrop vs LiveDesign: Finding the right collaboration platform for your medicinal chemistry team
The launch of StarDrop 8 adds powerful real-time collaboration to our medicinal chemistry toolkit for molecule design, optimisation and data…
How much does 3D molecular modelling software cost?
Introduction 3D molecular modelling plays a vital role in modern drug discovery, offering powerful applications to streamline research, reduce costs,…
What are the best AI drug discovery software platforms?
What value does AI offer in drug discovery? The potential is huge: To learn more about the value we’re seeing…
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…
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…
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…
Derek Nexus for toxicity prediction – What package is right for me?
What is Derek Nexus? Developed by Lhasa Limited, Derek Nexus is an expert-knowledge based system that draws on over 40…
