Artificial intelligence (AI), and, in particular, deep learning as a subcategory of AI, provides
opportunities for the discovery and development of innovative drugs. Various machine …

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 …

Since the outbreak of the COVID-19 (coronavirus disease 19) pandemic, researchers have
been trying to investigate several active compounds found in plants that have the potential to …

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 …

Drug discovery often relies on the successful prediction of protein-ligand binding affinity.
Recent advances have shown great promise in applying graph neural networks (GNNs) for …

Pharmaceutical research has successfully incorporated a wealth of molecular modeling
methods, within a variety of drug discovery programs, to study complex biological and …

As one of the most popular computational approaches in modern structure-based drug
design, molecular docking can be used not only to identify the correct conformation of a …

On the basis of many literature measurements, a critical overview is given on essential
noncovalent interactions in synthetic supramolecular complexes, accompanied by analyses …

Structure-based virtual screening (VS) is a widely used approach that employs the
knowledge of the three-dimensional structure of the target of interest in the design of new …

Conspectus In structure-based drug design, scoring functions are widely used for fast
evaluation of protein–ligand interactions. They are often applied in combination with …