Computer-aided drug discovery has been around for decades, although the past few years
have seen a tectonic shift towards embracing computational technologies in both academia …

This chapter comprehensively explores the pivotal role of artificial intelligence (AI) in drug
discovery and development, encapsulating its potentials, methodologies, real-world …

Illuminating interactions between proteins and small drug molecules is a long-standing
challenge in the field of drug discovery. Despite the importance of understanding these …

Molecular optimization is a fundamental goal in the chemical sciences and is of central
interest to drug and material design. In recent years, significant progress has been made in …

The discovery of the medicinal properties of gold complexes has fuelled the design and
synthesis of new anticancer metallodrugs, which have received special attention due to their …

Molecular docking plays a significant role in early-stage drug discovery, from structure-
based virtual screening (VS) to hit-to-lead optimization, and its capability and predictive …

Decades of nanotoxicology research have generated extensive and diverse data sets.
However, data is not equal to information. The question is how to extract critical information …

Abstract Structure-based drug design (SBDD) aims to discover drug candidates by finding
molecules (ligands) that bind tightly to a disease-related protein (targets), which is the …

The recently developed AlphaFold2 (AF2) algorithm predicts proteins' 3D structures from
amino acid sequences. The open AlphaFold protein structure database covers the complete …

While vaccines remain at the forefront of global healthcare responses, pioneering
therapeutics against SARS-CoV-2 are expected to fill the gaps for waning immunity. Rapid …