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…
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…
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…
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…
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 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…
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…
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…
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.
Automatic QSAR model building and validation
This example explores the application of the Auto-Modeller module to build a QSAR model of potency against the Muscurinic Acetylcholine M5 receptor, based on public domain Ki data. The resulting model is applied to novel compound to predict their properties and visualise the SAR.
Building better QSAR models: A new framework for consistent performance across diverse prediction tasks
Accurate QSAR models lead to more efficient and cost-effective molecular discovery. Better predictions enable you to prioritise the optimal compounds…
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…
Perfecting the use of imperfect QSAR models
In this webinar, we examine the effective use of QSAR modelling in drug discovery and discuss a variety of pain points for medicinal chemists in knowing when a model can be trusted and how to avoid common pitfalls.
Gaussian processes for classification: QSAR modeling of ADMET and target activity
Summary In this study, the researchers look to solve classification quantitative structure−activity relationship (QSAR) modelling problems using Gaussian processes. They…
ADMET property prediction: The state of the art and current challenges
Summary This article discusses Quantitative Structure – Activity relationships (QSAR) methods to predict absorption, distribution, metabolism, excretion and toxicity (ADMET)…
Automatic QSAR modeling of ADME properties: blood-brain barrier penetration and aqueous solubility
Summary In this study, our researchers combined an automatic model generation process for building QSAR models with the Gaussian Processes…
Aquatic toxicity
Evaluate aquatic toxicity with StarDrop Aquatic Toxicity model.
