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AnkPlex: Algorithmic structure for refinement of near-native ankyrin-protein docking

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ชื่อเรื่อง : AnkPlex: Algorithmic structure for refinement of near-native ankyrin-protein docking
นักวิจัย : Wisitponchai T. , Shoombuatong W. , Lee V. , Kitidee K. , Tayapiwatana C.
คำค้น : -
หน่วยงาน : มหาวิทยาลัยเชียงใหม่
ผู้ร่วมงาน : -
ปีพิมพ์ : 2560
อ้างอิง : 2-s2.0-85018515149 , 10.1186/s12859-017-1628-6 , https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85018515149&origin=inward , http://cmuir.cmu.ac.th/jspui/handle/6653943832/40563
ที่มา : -
ความเชี่ยวชาญ : -
ความสัมพันธ์ : -
ขอบเขตของเนื้อหา : -
บทคัดย่อ/คำอธิบาย :

© 2017 The Author(s). Background: Computational analysis of protein-protein interaction provided the crucial information to increase the binding affinity without a change in basic conformation. Several docking programs were used to predict the near-native poses of the protein-protein complex in 10 top-rankings. The universal criteria for discriminating the near-native pose are not available since there are several classes of recognition protein. Currently, the explicit criteria for identifying the near-native pose of ankyrin-protein complexes (APKs) have not been reported yet. Results: In this study, we established an ensemble computational model for discriminating the near-native docking pose of APKs named "AnkPlex". A dataset of APKs was generated from seven X-ray APKs, which consisted of 3 internal domains, using the reliable docking tool ZDOCK. The dataset was composed of 669 and 44,334 near-native and non-near-native poses, respectively, and it was used to generate eleven informative features. Subsequently, a re-scoring rank was generated by AnkPlex using a combination of a decision tree algorithm and logistic regression. AnkPlex achieved superior efficiency with ≥1 near-native complexes in the 10 top-rankings for nine X-ray complexes compared to ZDOCK, which only obtained six X-ray complexes. In addition, feature analysis demonstrated that the van der Waals feature was the dominant near-native pose out of the potential ankyrin-protein docking poses. Conclusion: The AnkPlex model achieved a success at predicting near-native docking poses and led to the discovery of informative characteristics that could further improve our understanding of the ankyrin-protein complex. Our computational study could be useful for predicting the near-native poses of binding proteins and desired targets, especially for ankyrin-protein complexes. The AnkPlex web server is freely accessible at http://ankplex.ams.cmu.ac.th.

บรรณานุกรม :
Wisitponchai T. , Shoombuatong W. , Lee V. , Kitidee K. , Tayapiwatana C. . (2560). AnkPlex: Algorithmic structure for refinement of near-native ankyrin-protein docking.
    เชียงใหม่ : มหาวิทยาลัยเชียงใหม่ .
Wisitponchai T. , Shoombuatong W. , Lee V. , Kitidee K. , Tayapiwatana C. . 2560. "AnkPlex: Algorithmic structure for refinement of near-native ankyrin-protein docking".
    เชียงใหม่ : มหาวิทยาลัยเชียงใหม่ .
Wisitponchai T. , Shoombuatong W. , Lee V. , Kitidee K. , Tayapiwatana C. . "AnkPlex: Algorithmic structure for refinement of near-native ankyrin-protein docking."
    เชียงใหม่ : มหาวิทยาลัยเชียงใหม่ , 2560. Print.
Wisitponchai T. , Shoombuatong W. , Lee V. , Kitidee K. , Tayapiwatana C. . AnkPlex: Algorithmic structure for refinement of near-native ankyrin-protein docking. เชียงใหม่ : มหาวิทยาลัยเชียงใหม่ ; 2560.