This project provides an integrated MLflow and Nextflow framework for managing cheminformatics ML workflows. It demonstrates how to track experiments, log parameters/metrics, and register models while ...

This project contains a feature selection method by genetic algorithm for cheminformatics applications (also applicable to other datasets). The method only needs SMILES for cheminformatics ...

From accelerating drug discovery to optimising materials science, cheminformatics is shaping the future of pharmaceutical innovation. Here, experts from European IP firm Mewburn Ellis break down what ...