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A Multi-Template Multi-Model Combination Approach to Template-Based Modeling

A Multi-Template Multi-Model Combination Approach to Template-Based Modeling. Jianlin Cheng Computer Science Department & Informatics Institute University of Missouri, Columbia, MO, USA. 1. Template Ranking. 2. Multiple-Template Combination. Combination. Alignments. MAR-TCRK-EGAP-WY…

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A Multi-Template Multi-Model Combination Approach to Template-Based Modeling

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  1. A Multi-Template Multi-Model Combination Approach to Template-Based Modeling Jianlin Cheng Computer Science Department & Informatics Institute University of Missouri, Columbia, MO, USA

  2. 1. Template Ranking 2. Multiple-Template Combination Combination Alignments MAR-TCRK-EGAP-WY… Y-R-MH-R-DGM-MWT… TAKMTHK-DEGFG-YW… Query-Template 1 MARTCRKEGAP-WY… Y-RMH-RDGM-MWT… Input Query . . . MARTCRKE… Query-Template 2 MAR-TCRK-EGAPWY… TAKMTHK-DEGFGYW… . . . . . . 4. Evaluation 5. Combination & Refinement (2-3%) 3. Model Generation Models Generator Output CASP8 Server Models

  3. Traditional Model Selection • Single-Model Evaluation • Clustering / Consensus Approach

  4. Global-Local Model Combination CASP8 Models Rank models by GDT-TS scores predicted by ModelEvaluator …… . . . Put relatively good, but not the best models at the top

  5. Global-Local Model Combination Structure comparison by TM-Score . . . . . . Select top 5 models as seed models Identify similar models or fragments Retain top 50% models

  6. Global-Local Model Combination • Globally similar models • Locally similar model fragments • Combination and iterative modeling by Modeller • Side chain rebuilt by SCWRL.

  7. Some High-Quality Predictions T0390 GDT=0.90 T0426 GDT=0.97 T0432 GDT=0.92 T0458 GDT=0.97 Orange: structure; Green: model H-Bonds are well predicted.

  8. Conclusions • Iterative modeling and averaging improve side-chain placement, geometry, and H-Bonds • Combining multiple good similar models can produce a model better than the top ranked model • Combined models are at least as good as centroids and have no steric clashes

  9. Acknowledgements • CASP8 organizers and assessors • CASP8 participants • MU colleagues: Dong Xu, Toni Kazic • My group: Zheng Wang Allison Tegge Xin Deng

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