Protein ligand binding site prediction using graph transformer neural network
by Ryuichiro Ishitani, Mizuki Takemoto, Kentaro Tomii
Ligand binding site prediction is a crucial initial step in structure-based drug discovery. Although several methods have been proposed previously, including those using geometry based and machine learning techniques, their accuracy is considered to be still insufficient. In this study, we introduce an approach that leverages a graph transformer neural network to rank the results of a geometry-based pocket detection method. We also created... Читать дальше...
