Drug discovery is essential in human diseases but faces challenges because of the vast
chemical space. Molecular generation models have become powerful tools to accelerate …

In the field of protein engineering, the function and structure of proteins are key to
understanding cellular mechanisms, biological evolution, and biodiversity. With the …

Designing protein-binding proteins is critical for drug discovery. However, artificial-
intelligence-based design of such proteins is challenging due to the complexity of protein …

The development of a three-dimensional (3D) molecular generative model based on protein
pockets has recently attracted a lot of attention. This type of model aims to achieve the …

Generative drug design facilitates the creation of compounds effective against pathogenic
target proteins. This opens up the potential to discover novel compounds within the vast …

The generation of three-dimensional (3D) molecules based on target structures represents a
cutting-edge challenge in drug discovery. Many existing approaches often produce …

Abstract Drug Research and Development (R&D) is a complex and difficult process, and
current drug R&D faces the challenges of long time span, high investment, and high failure …

Structure-based drug design (SBDD), which aims to generate 3D ligand molecules binding
to target proteins, is a fundamental task in drug discovery. Existing SBDD methods typically …

Abstract Structure-based molecule generation represents a significant advancement in AI-
aided drug design (AIDD). However, progress in this domain is constrained by the scarcity of …

To precisely and reasonably describe the contribution of interatomic and intermolecular
interactions to the physicochemical properties of complex systems, a chemical message …