The drug development process is a major challenge in the pharmaceutical industry since it
takes a substantial amount of time and money to move through all the phases of developing …

Structure-based drug discovery (SBDD) is becoming an essential tool in assisting fast and
cost-efficient lead discovery and optimization. The application of rational, structure-based …

In the rapidly evolving coronavirus disease (COVID-19) pandemic, repurposing existing
drugs and evaluating commercially available inhibitors against druggable targets of the virus …

Deep convolutional neural networks comprise a subclass of deep neural networks (DNN)
with a constrained architecture that leverages the spatial and temporal structure of the …

This manuscript presents the latest algorithmic and methodological developments to the
structure‐based design program DOCK 6.7 focused on an updated internal energy function …

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 …

Protein–peptide interactions play a crucial role in many cellular and biological functions,
which justify the increasing interest in the development of peptide-based drugs. However …

A key metric to assess molecular docking remains ligand enrichment against challenging
decoys. Whereas the directory of useful decoys (DUD) has been widely used, clear areas for …

Abstract Knowledge of the underpinnings of cancer initiation, progression and metastasis
has increased exponentially in recent years. Advanced “omics” coupled with machine …

Marine drugs have long been used and exhibit unique advantages in clinical practices.
Among the marine drugs that have been approved by the Food and Drug Administration …