Making priors a priority
Summary This article discusses a critical issue that the community needs to address address in order to use the predictive…
Summary This article discusses a critical issue that the community needs to address address in order to use the predictive…
Summary This article explores the psychological barriers and risks of cognitive biases to R&D decision-making. It contrasts current practice with…
Summary In this study, the researchers look to solve classification quantitative structure−activity relationship (QSAR) modelling problems using Gaussian processes. They…
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…
In this article, Olga describes how we extend the application of Gaussian Processes technique to classification problems. These computational techniques…
Summary The main use of ADMET models, whether in silico or in vitro,tends to be molecule ‘profiling’; identifying compounds which are expected to…
What is the similarity principle? The similarity principle is one of the key concepts in drug design. It implies that…
The importance of predicting toxicity early in drug development Highlighting safety and toxicity early in the drug development process is…
Why QSAR models matter in drug discovery Before we start troubleshooting, let’s remember why we build and run these models…
In our recent article in Innovations in Pharmaceutical Technology, we explore the principles, techniques, and applications of structure-based and ligand-based…
What exactly is a medicinal chemist’s role today? Firstly, let’s define a medicinal chemist’s role – to design and synthesise…
The agrochemical industry is facing growing challenges around resistance, stringent regulations, and pressures to reduce the time and cost of…
Ground truth matters more than algorithm hype In drug discovery, we deal in imperfect data. Assays are noisy. Endpoints are…
Like all humans, drug discovery scientists suffer from inherent biases that influence our decision making. Our intuition can sometimes be…
The age of data The internet has transformed the way the world does business. As hardware and software have evolved,…
When are open-source drug discovery solutions a good fit? We should first clarify that when we’re speaking about open-source tools,…
What are parameters in machine learning models? The regular (non-hyper) parameters of an ML model are the numbers that it…
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…