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 …

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 …

With the financial requirements and high time associated with bringing a commercial drug to
the market, the application of computer-aided drug design has been recognized as a …

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 …

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 …

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

The process of hunt of a lead molecule is a long and a tedious process and one is often
demoralized by the endless possibilities one has to search through. Fortunately …

Molecular docking has become an increasingly important tool for drug discovery. In this
review, we present a brief introduction of the available molecular docking methods, and their …

A novel and robust automated docking method that predicts the bound conformations of
flexible ligands to macromolecular targets has been developed and tested, in combination …

Prediction of small molecule binding modes to macromolecules of known three-dimensional
structure is a problem of paramount importance in rational drug design (the “docking” …