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…
Summary
In the field of computer-aided drug design, there are several logic fallacies around lines of research on methodology and validation. This article discusse these fallacies in the context of off-target predictive modeling, QSAR, molecular similarity computations, and docking, and shares practical examples which avoid these problems.
More publications to browse
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…
