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 …

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 …

The advancements of information technology and related processing techniques have
created a fertile base for progress in many scientific fields and industries. In the fields of drug …

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 …

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 …

Motivation Identifying drug–target interactions (DTIs) is a crucial step in drug repurposing
and drug discovery. Accurately identifying DTIs in silico can significantly shorten …

Virtual screening, which identifies potential drugs from vast compound databases to bind
with a particular protein pocket, is a critical step in AI-assisted drug discovery. Traditional …

In recent years, investigations on molecular interaction mechanisms between food proteins
and ligands have attracted much interest. The interaction mechanisms can supply much …

Although there has been considerable progress in molecular property prediction in
computer-aided drug design, there is a critical need to have fast and accurate models. Many …

Antibodies are versatile molecular binders with an established and growing role as
therapeutics. Computational approaches to developing and designing these molecules are …