Background: The idea of scoring function space established a systems-level approach to
address the development of models to predict the affinity of drug molecules by those …

Active learning (AL) is a specific instance of sequential experimental design and uses
machine learning to intelligently choose the next data point or batch of molecular structures …

Cone snails of the genus Conus have evolved to produce structurally distinct and
functionally diverse venom peptides for defensive and predatory purposes. This nature …

Lead optimization supported by artificial intelligence (AI)-based generative models has
become increasingly important in drug design. Success factors are reagent availability …

Classical scoring functions may exhibit low accuracy in determining ligand binding affinity
for proteins. The availability of both protein–ligand structures and affinity data make it …

Abstract Generative Artificial Intelligence (GenAI) is a branch of AI focused on creating new
data or outputs, such as images, text, sounds, and molecular structures of novel compounds …

Active learning (AL) is a specific instance of sequential experimental design and uses
machine learning to intelligently choose the next data point or batch of molecular structures …

Classical scoring functions from docking programs exhibit low accuracy in determining
proteinligand binding affinity. The availability of protein structures with affinity data makes it …

The research studies optimizing data pipelines for generative AI workflows within the US
retail industry, focusing on challenges, impacts, and best practices. The study describes …