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Proteins. 2018 Mar;86 Suppl 1:311-320. doi: 10.1002/prot.25376. Epub 2017 Sep 11.

Improved performance in CAPRI round 37 using LZerD docking and template-based modeling with combined scoring functions.

Author information

1
Department of Biological Sciences, Purdue University, West Lafayette, Indiana.
2
Department of Computer Science, Purdue University, West Lafayette, Indiana.

Abstract

We report our group's performance for protein-protein complex structure prediction and scoring in Round 37 of the Critical Assessment of PRediction of Interactions (CAPRI), an objective assessment of protein-protein complex modeling. We demonstrated noticeable improvement in both prediction and scoring compared to previous rounds of CAPRI, with our human predictor group near the top of the rankings and our server scorer group at the top. This is the first time in CAPRI that a server has been the top scorer group. To predict protein-protein complex structures, we used both multi-chain template-based modeling (TBM) and our protein-protein docking program, LZerD. LZerD represents protein surfaces using 3D Zernike descriptors (3DZD), which are based on a mathematical series expansion of a 3D function. Because 3DZD are a soft representation of the protein surface, LZerD is tolerant to small conformational changes, making it well suited to docking unbound and TBM structures. The key to our improved performance in CAPRI Round 37 was to combine multi-chain TBM and docking. As opposed to our previous strategy of performing docking for all target complexes, we used TBM when multi-chain templates were available and docking otherwise. We also describe the combination of multiple scoring functions used by our server scorer group, which achieved the top rank for the scorer phase.

KEYWORDS:

CAPRI; LZerD; computational methods; prediction accuracy; protein docking prediction; protein structure prediction; protein-protein docking; protein-protein interaction; structure modeling; template-based modeling

PMID:
28845596
PMCID:
PMC5820220
[Available on 2019-03-01]
DOI:
10.1002/prot.25376
[Indexed for MEDLINE]

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