PIQLE: protein-protein interface quality estimation by deep graph learning of multimeric interaction geometries.

Accurate modeling of protein-protein interaction interface is essential for high-quality protein complex structure prediction. Existing approaches for estimating the quality of a predicted protein complex structural model utilize only the physicochemical properties or energetic contributions of the interacting atoms, ignoring evolutionarily information or inter-atomic multimeric geometries, including interaction distance and orientations. Here we present PIQLE, a deep graph learning method for protein-protein interface quality estimation. PIQLE leverages multimeric interaction geometries and evolutionarily information along with sequence- and structure-derived features to estimate the quality of the individual interactions between the interfacial residues using a multihead graph attention network and then probabilistically combines the estimated quality of the interfacial residues for scoring the overall interface. Experimental results show that PIQLE consistently outperforms existing state-of-the-art methods on multiple independent test datasets across a wide range of evaluation metrics. Our ablation study reveals that the performance gains are connected to the effectiveness of the multihead graph attention network in leveraging multimeric interaction geometries and evolutionary information along with other sequence- and structure-derived features adopted in PIQLE. An open-source software implementation of PIQLE, licensed under the GNU General Public License v3, is freely available at https://github.com/Bhattacharya-Lab/PIQLE .