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Open AccessA dual diffusion model enables 3D molecule generation and lead optimization based on target pockets
Structure-based generative chemistry is essential in computer-aided drug discovery by exploring a vast chemical space to design ligands with high binding affinity for targets. However, traditional in silico me...
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AI Deep Learning Generative Models for Drug Discovery
Artificial intelligence (AI) deep learning generative models play an increasingly important role in drug design. Developments of different drug generative models can save capital and time to promote new drug d...
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Article
Open AccessBlood–brain barrier penetration prediction enhanced by uncertainty estimation
Blood–brain barrier is a pivotal factor to be considered in the process of central nervous system (CNS) drug development, and it is of great significance to rapidly explore the blood–brain barrier permeability...