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 …

In silico tools, such as molecular docking, are widely applied to study interactions and
binding affinity of biological activity of proteins and peptides. However, restricted sampling of …

Artificial intelligence (AI) is often presented as a new Industrial Revolution. Many domains
use AI, including molecular simulation for drug discovery. In this review, we provide an …

The recent outbreak of the deadly coronavirus disease 19 (COVID‐19) pandemic poses
serious health concerns around the world. The lack of approved drugs or vaccines continues …

Computer-aided drug design (CADD) is an emerging field that has drawn a lot of interest
because of its potential to expedite and lower the cost of the drug development process …

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 …

Computational techniques have been applied in the drug discovery pipeline since the
1980s. Given the low computational resources of the time, the first molecular modeling …

The potential of cellulolytic enzymes has been widely studied and explored for
bioconversion processes and plays a key role in various industrial applications. Cellulase, a …

Traditional drug design requires a great amount of research time and developmental
expense. Booming computational approaches, including computational biology, computer …

Molecular recognition, which is the process of biological macromolecules interacting with
each other or various small molecules with a high specificity and affinity to form a specific …