Computer-aided drug discovery techniques reduce the time and the costs needed to
develop novel drugs. Their relevance becomes more and more evident with the needs due …

Molecular docking has become an important component of the drug discovery process.
Since first being developed in the 1980s, advancements in the power of computer hardware …

Enabling effective and efficient machine learning (ML) over large-scale graph data (eg,
graphs with billions of edges) can have a great impact on both industrial and scientific …

Drug development is one of the most significant processes in the pharmaceutical industry.
Various computational methods have dramatically reduced the time and cost of drug …

The drug development process is a major challenge in the pharmaceutical industry since it
takes a substantial amount of time and money to move through all the phases of developing …

Molecular docking is an established in silico structure-based method widely used in drug
discovery. Docking enables the identification of novel compounds of therapeutic interest …

The SARS-CoV-2/COVID-19 pandemic continues to threaten global health and
socioeconomic stability. Experiments have revealed snapshots of many viral components …

Food-derived bioactive peptides (FBPs) are gaining interest due to their great potential in
agricultural byproduct valorization and high-activity peptide screening. The introduction of …

Structure-based drug design is becoming an essential tool for faster and more cost-efficient
lead discovery relative to the traditional method. Genomic, proteomic, and structural studies …

Structure-based drug design (SBDD) aims to design small-molecule ligands that bind with
high affinity and specificity to pre-determined protein targets. In this paper, we formulate …