Journal
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS
Volume 88, Issue 8, Pages 1100-1109Publisher
WILEY
DOI: 10.1002/prot.25892
Keywords
CAPRI; CASP-CAPRI; CoDock; complex structure prediction; molecular docking
Categories
Funding
- Marine S&T Fund of Shandong Province for Pilot National Laboratory for Marine Science and Technology [2018SDKJ0402]
- Super Computation of the NSFC-Guangdong Joint Fund [U1501501]
- Six Talent Peaks Project in Jiangsu Province [2016-XYDXXJS-020]
- Industry-Academia Cooperation Innovation Fund Project of Jiangsu Province [BY2016030-06, BY2016030-11]
- Natural Science Foundation of Jiangsu Province [BK20170312]
- Pilot National Laboratory for Marine Science and Technology [2018SDKJ0402]
- National Natural Science Foundation of China [U1501501, 81603152]
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Integration of template-based modeling, global sampling and precise scoring is crucial for the development of molecular docking programs with improved accuracy. We combined template-based modeling and ab-initio docking protocol as hybrid docking strategy called CoDock for the docking and scoring experiments of the seventh CAPRI edition. For CAPRI rounds 38-45, we obtained acceptable or better models in the top 10 submissions for eight out of the 16 evaluated targets as predictors, nine out of the 16 targets as scorers. Especially, we submitted acceptable models for all of the evaluated protein-oligosaccharide targets. For the CASP13-CAPRI experiment (round 46), we obtained acceptable or better models in the top 5 submissions for 10 out of the 20 evaluated targets as predictors, 11 out of the 20 targets as scorers. The failed cases for our group were mainly the difficult targets and the protein-peptide systems in CAPRI and CASP13-CAPRI experiments. In summary, this CAPRI edition showed that our hybrid docking strategy can be efficiently adapted to the increasing variety of challenges in the field of molecular interactions.
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