Element interaction manifolds for comparative analysis of geometric representations in protein-ligand recognition

Abstract

Code and reproducibility materials accompanying the manuscript "Element Interaction Manifolds for Comparative Analysis of Geometric Representations in Protein–Ligand Recognition." The archive contains the implementations used for the principal geometric representations evaluated in the study, including Element Interaction Manifolds (EIM), element-pair three-dimensional Zernike descriptors (EP-3DZD), and ligand-aware ESES pocket-geometry descriptors. The associated study evaluates these representations for protein–ligand binding-affinity prediction and ligand-aware protein–ligand complex recognition using PDBbind v2016 and CASF-2016.