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…
Combining deep learning with multi-parameter optimisation to predict compounds with selective activity against a broadleaf weed species
Introduction The emergence of resistance and increased stringency of regulatory requirements have created a need for new agrochemicals. The long…
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…
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…
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…
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…
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…
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 much do AI drug discovery platforms cost?
Which AI platform do you need? The first thing you’ll need to do is decide what you need to achieve…
How should I prepare and store my data for cheminformatics applications?
Structuring your cheminformatics data First, the easiest format to work with is a simple table of data, where each row…
How can I model large molecules like macrocycles?
What comprises large molecules? When we talk about “large molecules,” we often think of biologics like monoclonal antibodies, proteins, and…
Data integration in AI-guided drug discovery
Benefits of continuous integration to use up-to-date data in model building Cerella has the ability to work with and learn…
How do I get budget approval for drug discovery software?
Buying software for your company can be a challenge. Every organisation does things differently, and there is often no handbook…
Is AI improving drug discovery?
Is AI-guided drug discovery faster and cheaper? The evidence for this is, by definition, anecdotal. No one runs the same…
What’s the difference between QSAR and imputation predictive models – which method should I use and when?
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.
