Cage compounds offer unique binding pockets similar to enzyme-binding sites, which can
be customized in terms of size, shape, and functional groups to point toward the cavity and …

Compartmentalization of the aqueous space within a cell is necessary for life. In similar
fashion to the nanometer-scale compartments in living systems, synthetic water-soluble …

Drug development based on target proteins has been a successful approach in recent
decades. However, the conventional structure-based drug design (SBDD) pipeline is a …

Natural enzymes catalyze reactions in their substrate-binding cavities, exhibiting high
specificity and efficiency. In an effort to mimic the structure and functionality of enzymes …

The identification of interactions between drugs/compounds and their targets is crucial for
the development of new drugs. In vitro screening experiments (ie bioassays) are frequently …

Breeding of stress-tolerant plants is able to improve crop yield under stress conditions,
whereas CRISPR/Cas9 genome editing has been shown to be an efficient way for molecular …

Predicting the native or near-native binding pose of a small molecule within a protein
binding pocket is an extremely important task in structure-based drug design, especially in …

P2X receptors are trimeric, non-selective cation channels activated by extracellular ATP. The
P2X 7 receptor subtype is a pharmacological target because of involvement in apoptotic …

Molecular representation pretraining is critical in various applications for drug and material
discovery due to the limited number of labeled molecules, and most existing work focuses …

Artificial intelligence for scientific discovery has recently generated significant interest within
the machine learning and scientific communities, particularly in the domains of chemistry …