Benchmarking AI-powered docking methods from the perspective of virtual screening
Recently, many artificial intelligence (AI)-powered protein–ligand docking and scoring methods have been developed, demonstrating impressive spee…
Category: Machine learning
Deep lead optimization enveloped in protein pocket and its application in designing potent and selective ligands targeting LTK protein
Optimizing the chemical structure of promising drug candidates through systematic modifications to improve potency and physiochemical properties is…
A data-driven generative strategy to avoid reward hacking in multi-objective molecular design
Molecular design using data-driven generative models has emerged as a promising technology, impacting various fields such as drug discovery and the…