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Fig. 2 | Journal of Cheminformatics

Fig. 2

From: Exploring the ability of machine learning-based virtual screening models to identify the functional groups responsible for binding

Fig. 2

Non-linear functions used to determine the interaction score of a synthetic residue-ligand atom interaction; both functions are proportional to the Probability Density Function of a Gamma (4, 1) distribution. Separate functions are used for Polar interactions and Hydrophobic interactions, making it more difficult for the model to learn the deterministic binding rule

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Journal of Cheminformatics

ISSN: 1758-2946

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