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…
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…
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…
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…
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…
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…
How can I run a successful virtual screen?
Virtual screening is often powerful because it is fast (i.e., cheap) and can give new insights into your project much…
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…
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…
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…
Machine Learning 101: How to train your first QSAR model
My hope is that these posts will be of interest to people who want to understand more of the nuts…
How does StarDrop compare to Semeta?
What are StarDrop and Semeta? Semeta is a tailored platform for DMPK scientists. It enables users to address key challenges…
