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

Quantitative structure‐retention relationships (QSRR) constitute a vital research field that links the inherent chemical structures of compounds with their chromatographic behaviour. By utilising a ...

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 ...