Computer-aided drug design (CADD) is one of the pivotal approaches to contemporary pre-
clinical drug discovery, and various computational techniques and software programs are …

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 …

Accurate prediction of binding affinities from protein–ligand atomic coordinates remains a
major challenge in early stages of drug discovery. Using modular message passing graph …

Drug discovery and development are among the most important translational science
activities that contribute to human health and wellbeing. However, the development of a new …

Molecular docking has been widely employed as a fast and inexpensive technique in the
past decades, both in academic and industrial settings. Although this discipline has now had …

Molecular docking is a computational method widely used in drug discovery. Due to the
inherent inaccuracies of molecular docking, visual inspection of binding modes is a crucial …

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 …

Due to their high target specificity and binding affinity, therapeutic antibodies are currently
the largest class of biotherapeutics. The traditional largely empirical antibody development …

Scoring functions are essential for modern in silico drug discovery. However, the accurate
prediction of binding affinity by scoring functions remains a challenging task. The …

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 …