Ammonia plays a crucial role in our lives as it is widely used, for example, in the synthesis of
fertilizers, the production of carbon-free hydrogen for fuel cells, or electricity generation …

Introduction Protein misfolding diseases, including Alzheimer's and Parkinson's diseases,
are characterized by the aberrant aggregation of proteins. These conditions are still largely …

In the early stages of drug development, large chemical libraries are typically screened to
identify compounds of promising potency against the chosen targets. Often, however, the …

Misfolded protein oligomers are of central importance in both the diagnosis and treatment of
Alzheimer's and Parkinson's diseases. However, accurate high-throughput methods to …

The accurate recapitulation in an in vitro assay of the aggregation process of α-synuclein in
Parkinson's disease has been a significant challenge. As α-synuclein does not aggregate …

Parkinson's disease is characterised by the deposition in the brain of amyloid aggregates of
α-synuclein. The surfaces of these amyloid aggregates can catalyse the formation of new …

This article gives a perspective on the progress of AI tools in computational chemistry
through the lens of the author's decade-long contributions put in the wider context of the …

Generative molecular design strategies have emerged as promising alternatives to trial-and-
error approaches for exploring and optimizing within large chemical spaces. To date …

The formation of protein aggregates in the brain is a central aspect of the pathology of many
neurodegenerative diseases. This self-assembly of specific proteins into filamentous …

Abstract Machine learning methods hold the promise to reduce the costs and the failure
rates of conventional drug discovery pipelines. This issue is especially pressing for …