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. 2021 Sep 30;8:749784. doi: 10.3389/fmolb.2021.749784

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Copyright © 2021 Di Rienzo, Milanetti, Ruocco and Lepore.

This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

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(A) Density distribution of protein binding antibodies (N _pb) in the neighbours set of protein binding (green curve) and non-protein binding antibodies (orange curve) based on surface shape similarity. (B) Density distribution of protein binding antibodies (N _pb) in the neighbours set of protein binding (green curve) and non-protein binding antibodies (orange curve) based on electrostatic surface similarity. (C) Classification performance (ROC AUC) is reported as a function of the order n of the Zernike expansion and weight of the average. (D) ROC curve of the best classifier based on shape 3DZD (blue curve), electrostatic 3DZD (red curve) and weighted average N _pb (green curve).