Why should medicinal chemists use software?
What exactly is a medicinal chemist’s role today? Firstly, let’s define a medicinal chemist’s role – to design and synthesise…
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How much does drug discovery software cost?
How number of users affect drug discovery software costs The number of people who need access to the platform is…
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…
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…
Leveraging structure-based and ligand-based techniques in drug discovery
In our recent article in Innovations in Pharmaceutical Technology, we explore the principles, techniques, and applications of structure-based and ligand-based…
Why should medicinal chemists use software?
What exactly is a medicinal chemist’s role today? Firstly, let’s define a medicinal chemist’s role – to design and synthesise…
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…
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…
How does Optibrium protect customer data?
The age of data The internet has transformed the way the world does business. As hardware and software have evolved,…
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…
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…
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…
Maximising the ROI of AI – A comprehensive evaluation of Cerella for drug discovery success
When evaluating any new technology, it is important to establish how you will validate whether it will deliver a return…
