Retrobiosynthesis provides an effective and sustainable approach to producing functional
molecules. The past few decades have witnessed a rapid expansion of biosynthetic …

Artificial intelligence (AI) has emerged as a powerful tool that harnesses anthropomorphic
knowledge and provides expedited solutions to complex challenges. Remarkable …

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 …

Cryo-electron microscopy (cryo-EM) is a powerful technique for determining the structures of
biological macromolecular complexes. Picking single-protein particles from cryo-EM …

Target identification is an important step in drug discovery, and computer-aided drug target
identification methods are attracting more attention compared with traditional drug target …

The recently reported machine learning-or deep learning-based scoring functions (SFs)
have shown exciting performance in predicting protein–ligand binding affinities with fruitful …

Machine learning has witnessed tremendous growth in its adoption and advancement in the
last decade. The evolution of machine learning from traditional algorithms to modern deep …

Many bioactive peptides demonstrated therapeutic effects over complicated diseases, such
as antiviral, antibacterial, anticancer, etc. It is possible to generate a large number of …

Motivation Large-scale prediction of drug–target affinity (DTA) plays an important role in
drug discovery. In recent years, machine learning algorithms have made great progress in …

Molecular docking simulation is a very popular and well-established computational
approach and has been extensively used to understand molecular interactions between a …