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…
How to perform fast and accurate 3D ligand-based affinity predictions
Binding affinity prediction continues to be a challenge in computer-aided drug design, especially in the absence of a high-quality target…
Computational and experimental integration in modern cancer drug discovery: The synthetic lethality approach
Join us for a webinar featuring experts from IDEAYA Biosciences and CDD Vault as they explore how synthetic lethality is…
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…
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…
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…
Machine learning 101: How to build your first neural network
What are neural networks? Neural networks (NNs) in various forms are very common nowadays, and specific architectures are used for…
How to build a better QSAR model
To guide drug design, it’s important to understand the likely ADME and physicochemical properties of your compounds at an early…
Which ADMET properties are important for me to predict?
How can I predict my compound’s absorption? The first of the ADMET properties relate to absorption. Understanding how a drug…
Explaining the ‘black box’: deep learning in drug discovery
Recent years have seen a remarkable rise in the number and scope of artificial intelligence and machine learning (especially deep…
