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…
Why QSAR models matter in drug discovery Before we start troubleshooting, let’s remember why we build and run these models…
Like all humans, drug discovery scientists suffer from inherent biases that influence our decision making. Our intuition can sometimes be…
What are parameters in machine learning models? The regular (non-hyper) parameters of an ML model are the numbers that it…
Introduction In early-stage drug discovery, medicinal chemists rely on predictive models to help guide which compounds to synthesise or test…
Introduction After training a classification model, we would like to evaluate its performance by using the trained model on an…
What are neural networks? Neural networks (NNs) in various forms are very common nowadays, and specific architectures are used for…
How can I predict my compound’s absorption? The first of the ADMET properties relate to absorption. Understanding how a drug…
My hope is that these posts will be of interest to people who want to understand more of the nuts…
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.
How number of users affect drug discovery software costs The number of people who need access to the platform is…
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.
To guide drug design, it’s important to understand the likely ADME and physicochemical properties of your compounds at an early…
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.
Evaluate aquatic toxicity with StarDrop Aquatic Toxicity model.
Blood-brain barrier (BBB) penetration is a measure of the ratio between the compound concentration in brain and blood. Good BBB…
Accelerate drug development with Caco-2 Model. Predict intestinal permeability for better absorption. Download now for improved pharmacokinetic predictions.
Summary This article discusses Quantitative Structure – Activity relationships (QSAR) methods to predict absorption, distribution, metabolism, excretion and toxicity (ADMET)…
Summary In this study, our researchers combined an automatic model generation process for building QSAR models with the Gaussian Processes…
Summary In this study, the researchers look to solve classification quantitative structure−activity relationship (QSAR) modelling problems using Gaussian processes. They…