Yang Shen

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Since January 2005 (Round 6), I have been actively participating in Critical Assessment of PRedicted Interactions (CAPRI), a community-wide experiment that tests protein-docking methods (i.e., methods for modeling protein interactions) in blind predictions.

As a key member of the Vajda Team, I had been continuously developing and applying SDU, a protein docking method that explores and exploits the binding free energy landscape for its global optimization (see the corresponding section in Research), with considerable success. Our team ranked No. 5 among 63 worldwide predictor teams in the 3rd assessment (Rounds 612, 20052007), and then No. 1 among 64 teams in the 4th assessment (Rounds 1319, 20072009).

I have led my own team since May 2010 (Round 22) and continued on developing protein-docking methods. In the latest assessed Rounds 2227 right after the 4th assessment (rounds 20 and 21 were only for scorers instead of predictors, so were targets 55 and 56), my team tied at No. 5 among 63 teams. (Last updated on May 10, 2013 according to official summary by Dr. Marc Lensink at the 5th CAPRI Evaluation Meeting.)

Detailed assessments and target information in three rounds are provided in reverse chronological order as follows.

We thank members of the community for many useful comments and feedbacks.


5th Assessment, 2010–2013  (Leader of the Shen Team)

Please be aware that some teams did not participate in all rounds. For instance, the newly-developed SwarmDock server just participated for the last four targets and was the only team that produced at least an acceptable prediction for each of the four. Therefore, please follow a Special Issue of Proteins (December 2013) where teams have more exciting science stories to share than their performance!

Rank Group T46 T47 (regular [water]) T48 T48 (Trimer) T49 T49 (Trimer) T50 T51.1 T51.2 T51.3 T53 T54 T57 (protein-polysaccharide) T58 (with SAXS data) Summary: #Targets / *** + ** + *
1 Bonvin * *** [**] * * ** * ** ** * 9 / 1 *** + 3 ** + 5 *
2 Bates ** [**] * * * * * * ** 8 / 2 ** + 6 *
3 Vakser *** [**] * * * * * * * * 7 / 1 *** + 6 *
4 Vajda *** [**] ** * ** *** ** 6 / 2 *** + 3 ** +  1 *
5 Fernandez-Recio *** [*] * * ** ** ** 6 / 1 *** + 3 ** + 2 *
5 Shen *** [*] ** ** ** ** * ** * 6 / 1 *** + 3 ** + 2 *
7 Zou *** [***] ** * * * * ** * 6 / 1 *** + 2 ** + 3 *
8 Zacharias *** [***] * * * * * 6 / 1 *** + 5 *
9 ClusPro ** [ ] ** * ** ** * 6 / 4 ** + 2 *
10 Eisenstein *** [**] ** * * ** * 5 / 1 *** + 2 ** + 2 *
10 Grudinin *** [**] ** * * ** 5 / 1 *** + 2 ** + 2 *
12 Gray *** [**] * * ** 4 / 1 *** + 1 ** + 2 *
12 HADDOCK * *** [**] * ** 4 / 1 *** + 1 ** + 2 *
12 Seok *** [**] ** * * 4 / 1 *** + 1 ** + 2 *
12 Weng *** [*] * * * ** 4 / 1 *** + 1 ** + 2 *
16 Nakamura *** [***] * * * 4 / 1 *** + 3 *
17 SwarmDock * * * ** 4 / 1 ** + 3 *
18 Wolfson ** [*] * ** * * 3 / 2 ** + 1 *
19 PIE/DOCK * * ** 3 / 1 ** + 2 *
19 Zhou ** [*] * * * 3 / 1 ** + 2 *
21 Cui *** [ ] * ** 2 / 1 *** + 1 **
22 HexServer *** [ ] * 2 / 1 *** + 1 *
22 Luethy *** [ ] * 2 / 1 *** + 1 *
24 Elber * ** 2 / 1 ** + 1 *
24 Fernandez-Fuentes ** * 2 / 1 ** + 1 *
24 Mitchell ** [ ] * 2 / 1 ** + 1 *
27 FibreDock *** [ ] 1 / 1 ***
27 Ritchie *** [** ] 1 / 1 ***
27 Wang *** [**] 1 / 1 ***
30 Camacho ** 1 / 1 **
30 LZerD ** 1 / 1 **
30 Ten Eyck ** 1 / 1 **
33 Dokholyan * 1 / 1 *
33 Kihara * 1 / 1 *
33 Pal * 1 / 1 *
33 Poupon * 1 / 1 *
33 SurFit * 1 / 1 *
33 Zhang * 1 / 1 *
39 25 Others 0

Notes:
  1. All assessments are official results according to the CAPRI website. Tied teams are given the same rank and alphabetically ordered.
  2. For all targets but T47, predictions are classified as * (acceptable), ** (medium), and *** (high). Blank space means that no acceptable predictions were submitted.
  3. The only, slight exception in classifying predictions was for T47, where the real challenge is the prediction of water-mediated interactions between a given protein sequence and an unbound protein. Here, the classification is * (fair), ** (good), *** (excellent), and **** (outstanding).
  4. T48 and T49 both involve binding of hydroxylase and ferredoxin.  The hydroxylase is a hetero-hexamer but there was some confusion among participants that led to some trimer-form predictions.  Therefore, the assessment team decided to evaluate predictions in both forms.  Accordingly, the best model from each team for T47/T48 was reported here, in either hexamer or timer form, as previously treated in targets 40 and 42 in the 4th assessment (see below) where two possible binding modes exist.  
  5. T51 was a multi-domain protein GH5-CBM6-CBM13-Fn3-CBM62 among which CBM13  had to be homology-built. Its assessment was performed for three pairwise interfaces.
  6. T52 was canceled due to available information from the internet.



4th Assessment, 2009  (Key Member of the Vajda Team)

(SDU) indicates that SDU directly contributed to our (best) prediction.










Target Complex PDB ID Bio Function Type of Modeling Our Prediction Best Prediction from the Community (# of such teams / # of all)

T29 Trm8/Trm82 2VDU RNA Maturation Homology-Bound Incorrect Medium (4/39)

T30 Rnd1/RBD of plexin B1 2REX Signal Transduction Unbound-Unbound Incorrect Acceptable (2/35)

T32 Savinase/BASI 3BX1 RNA Maturation Unbound-Unbound High (Medium from SDU) High (5/36)

T33 Enzyme/RNA
RNA Maturation Homology-Homology Incorrect Incorrect

T34 Enzyme/RNA
RNA Maturation Homology-Bound Medium (SDU) Medium (8/28)

T35 CBM22/GH10 2W5F Domains of Xylanase Xyn10B Homology-Homology Incorrect Incorrect

T36 CBM22/GH10 2W5F Domains of Xylanase Xyn10B Bound-Homology Incorrect Acceptable (1/32)

T37 Arf6/LZ2 of JIP4 2W83 Membrane Trafficking Unbound-Homology Incorrect High(1/39)

T38 Centaurin-α1/KIF13B FHA 3FM8 Membrane Trafficking Unbound-Homology Incorrect Incorrect

T39 Centaurin-α1/KIF13B FHA 3FM8 Membrane Trafficking Unbound-Bound High High (1/37)

T40.1 Trypsin/API-A 3E8L (C:A) Double-headed Protease Inhibitor Unbound-Bound High (SDU) High (18/38)

T40.2 Trypsin/API-A 3E8L (C:B) Double-headed Protease Inhibitor Unbound-Bound High (Medium from SDU) High (20/38)

T41 Colicin E9 DNase/Im2 2WPT
Unbound-Unbound Medium (SDU) High (8/)

T42.1
(A:B)

High (not refined by SDU) High (6/)

T42.2
(B:C)

Incorrect High (2/)

Overall



4 *** + 2 ** (1st/64) 4 *** + 2 ** (Vajda Team, 1st/64)

Notes: T31 was not evaluated due to the difficulty of experimentally determining the complex structure with NMR.

References:
  1. The Targets of CAPRI Rounds 1319. J Janin. Proteins: Structure, Function, and Bioinformatics. Volume 78, Issue 15, pages 3067–3072, November 2010.

  2. Docking and Scoring Protein Interactions: CAPRI 2009. MF Lensink and SJ Wodak.

    Proteins: Structure, Function, and Bioinformatics. Volume 78, Issue 15, pages 3073–3084, November 2010.

  3. Achieving Reliability and High Accuracy in Automated Protein Docking: ClusPro, PIPER, SDU, and Stability Analysis in CAPRI Rounds 1319. D Kozakov, DR Hall, D Beglov, R Brenke, SR Comeau, Y Shen et al. Proteins: Structure, Function, and Bioinformatics. Volume 78, Issue 15, pages 3124–3130, November 2010.


3rd Assessment, 2007  (Key Member of the Vajda Team)

(SDU) indicates that SDU directly contributed to our (best) prediction.










Target Complex PDB ID Bio Function Type of Modeling Our Prediction Best Prediction from the Community (# of such teams / # of all)

T20 HemK/RF1 2B3T Translation Termination Unbound-Homology Incorrect Acceptable (1/29 )

T21 Orc1/Sir1 1ZHI Transcription regulation Unbound-Unbound Acceptable (SDU) Medium (3/37)

T24 Arf1/ARHGAP21 2J59 Signal Transduction Unbound-Homology Incorrect Acceptable (3/37)

T25 Arf1/ARHGAP21 2J59 Signal Transduction Unbound-Bound Medium (SDU) High (1/37)

T26 TolB/Pal 2HQS Membrane Transport Unbound-Unbound Medium (SDU) Medium (8/37)

T27.1 Hip2/UBC9 2O25 (A:D) Protein Processing Unbound-Unbound Incorrect Incorrect

T27.2 Hip2/UBC9 2O25 (A:C) Protein Processing Unbound-Unbound Incorrect Medium (2/38)

T28 NEDD4L Dimer 2ONI Protein Processing Unbound-Unbound Incorrect Incorrect

Overall



2 ** + 1 * (5th/63) 3 ** + 2 * (Weng Team, 1st/63)

Notes: T22 and T23 in Round 8 were cancelled by the organizers due to leaked experimental information on the internet.

References:
  1. The Targets of CAPRI Rounds 612. J Janin. Proteins: Structure, Function, and Bioinformatics. Volume 69, Issue 4, pages 699–703, December 2007.

  2. Docking and Scoring Protein Complexes: CAPRI 3rd Edition. MF Lensink, R Mendez, and SJ Wodak.

    Proteins: Structure, Function, and Bioinformatics. Volume 69, Issue 4, pages 704–718, December 2007.

  3. Docking with PIPER and Refinement with SDU in Rounds 611 of CAPRI. Y Shen, R Brenke, D Kozakov, SR Comeau, D Beglov, and S Vajda. Proteins: Structure, Function, and Bioinformatics. Volume 69, Issue 4, pages 704–718, December 2007.