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 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 …

In structure-based drug design, scoring functions are often employed to evaluate protein–
ligand interactions. A variety of scoring functions have been developed so far, and thus …

Computational approaches to drug discovery can reduce the time and cost associated with
experimental assays and enable the screening of novel chemotypes. Structure-based drug …

Docking is now routine in virtual screening or lead optimization for drug screening and
design. The number of papers related to docking has dramatically increased over the past …

The combination treatment is considered an approach to attaining synergistic impact while
minimizing applied dosage. Hydrogels are analogous to the tissue environment attributed to …

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 …

AutoDock Vina, a new program for molecular docking and virtual screening, is presented.
AutoDock Vina achieves an approximately two orders of magnitude speed‐up compared …

Advances in computer processing speed and storage capacity have enabled researchers to
generate virtual chemical libraries containing billions of molecules. While these numbers …

Generative chemical language models (CLMs) can be used for de novo molecular structure
generation by learning from a textual representation of molecules. Here, we show that hybrid …