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cs.LG2024
Geometric-informed GFlowNets for Structure-Based Drug Design
Grayson Lee, Tony Shen, Martin Ester
The rise of cost involved with drug discovery and current speed of which they are discover, underscore the need for more efficient structure-based drug design (SBDD) methods. We em…
cs.LG2023
TacoGFN: Target-conditioned GFlowNet for Structure-based Drug Design
Tony Shen, Seonghwan Seo, Grayson Lee +5
Searching the vast chemical space for drug-like molecules that bind with a protein pocket is a challenging task in drug discovery. Recently, structure-based generative models have…