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Fig. 1 | Journal of Cheminformatics

Fig. 1

From: Learnt representations of proteins can be used for accurate prediction of small molecule binding sites on experimentally determined and predicted protein structures

Fig. 1

Summary of IF-SitePred and binding site centre calculation. ESM-IF1 embeddings were generated for each residue of the protein, and the model labelled each of these as binding or non-binding. A point cloud around predicted binding residues was generated, made up of points that were within 4.5Å of at least three predicted binding residues. These points were clustered using the DBSCAN algorithm. Clusters were ranked in order of number of points, and the mean coordinates of each cluster was taken as the binding site centre

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Journal of Cheminformatics

ISSN: 1758-2946

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