Currently, molecular docking is becoming a key tool in drug discovery and molecular
modeling applications. The reliability of molecular docking depends on the accuracy of the …

Highlights•Chemical descriptors in modeling drug-target interaction.•Modeling approaches
in drug-target interaction prediction.•Machine learning and deep learning models in drug …

Predicting interactions between proteins and other biomolecules solely based on structure
remains a challenge in biology. A high-level representation of protein structure, 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 …

Recent advances in nanomedicine have facilitated the development of potent nanomaterials
with intrinsic enzyme-like activities (nanozymes) for cancer therapy. However, it remains a …

ZINC is a free public resource for ligand discovery. The database contains over twenty
million commercially available molecules in biologically relevant representations that may …

The radical SAM superfamily (RSS), arguably the most functionally diverse enzyme
superfamily, is also one of the largest with∼ 700 K members currently in the UniProt …

Background Crohn's disease (CD), an inflammatory bowel disease (IBD) subtype, results
from pathologic interactions between host cells and its resident gut microbes. CD manifests …

Docking tools to predict whether and how a small molecule binds to a target can be applied
if a structural model of such target is available. The reliability of docking depends, however …

It is now plausible to dock libraries of 10 million molecules against targets over several days
or weeks. When the molecules screened are commercially available, they may be rapidly …