Why should medicinal chemists use software?
What exactly is a medicinal chemist’s role today? Firstly, let’s define a medicinal chemist’s role – to design and synthesise…
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…
Pairing AI with human expertise We present a novel AI compound optimisation system, designed to include human oversight as a…
Introduction Using the integrated set of computational methods within the BioPharmics™ Platform, macrocycles can be effectively modelled for lead optimisation.…
Ground truth matters more than algorithm hype In drug discovery, we deal in imperfect data. Assays are noisy. Endpoints are…
Introduction The emergence of resistance and increased stringency of regulatory requirements have created a need for new agrochemicals. The long…
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…
Introduction 3D molecular modelling plays a vital role in modern drug discovery, offering powerful applications to streamline research, reduce costs,…
What value does AI offer in drug discovery? The potential is huge: To learn more about the value we’re seeing…
ChatGPT can be great for the basics, but cannot replace expert human knowledge I’m going to quickly discount the most…
Introduction In early-stage drug discovery, medicinal chemists rely on predictive models to help guide which compounds to synthesise or test…
Defining value is the best place to start Before diving into the specifics of testing AI’s value, the first step…
Introduction After training a classification model, we would like to evaluate its performance by using the trained model on an…
What are information silos? The term is derived from agricultural usage where individual silos are used as stores for different…
When evaluating any new technology, it is important to establish how you will validate whether it will deliver a return…