Computational chemistry has evolved into an indispensable discipline, uniting quantum mechanical theories and statistical methodologies to predict, explain, and ultimately design molecular behaviour.

Researchers have developed a strategy for assessing the toxicity of chemicals using machine learning. The models developed in this study can lead to substantial improvements when compared to ...

In drug discovery, virtual screening is a fast and cost-effective way of narrowing down vast chemical libraries to identify the most promising hits, reducing synthesis and testing requirements while ...