Network pharmacology is an emerging area of systematic drug research that attempts to
understand drug actions and interactions with multiple targets. Network pharmacology has …

In recent years, proteolysis-targeting chimeras (PROTACs), capable of achieving targeted
protein degradation, have proven their great therapeutic potential and usefulness as …

Recently it has become possible to de novo design high affinity protein binding proteins from
target structural information alone. There is, however, considerable room for improvement as …

Protein language models have shown remarkable success in learning biological information
from protein sequences. However, most existing models are limited by either autoencoding …

Molecular docking plays a significant role in early-stage drug discovery, from structure-
based virtual screening (VS) to hit-to-lead optimization, and its capability and predictive …

Denoising diffusion models embody a type of generative artificial intelligence that can be
applied in computer vision, natural language processing and bioinformatics. In this Review …

Advances in a scientific discipline are often measured by small, incremental steps. In this
review, we report on two intertwined disciplines in the protein structure prediction field …

The field of protein design has made remarkable progress over the past decade. Historically,
the low reliability of purely structure-based design methods limited their application, but …

In this review, we outline recent advancements in small molecule drug design from a
structural perspective. We compare protein structure prediction methods and explore the …

Flexible modeling of the protein–ligand complex structure is a fundamental challenge for in
silico drug development. Recent studies have improved commonly used docking tools by …