Literature DB >> 31444975

Template-based modeling by ClusPro in CASP13 and the potential for using co-evolutionary information in docking.

Kathryn A Porter1, Dzmitry Padhorny2,3, Israel Desta1, Mikhail Ignatov2,3, Dmitri Beglov1, Sergei Kotelnikov2,3,4, Zhuyezi Sun1, Andrey Alekseenko2,3, Ivan Anishchenko5,6, Qian Cong5,6, Sergey Ovchinnikov7, David Baker5,6,8, Sandor Vajda1,9, Dima Kozakov2,3.   

Abstract

As a participant in the joint CASP13-CAPRI46 assessment, the ClusPro server debuted its new template-based modeling functionality. The addition of this feature, called ClusPro TBM, was motivated by the previous CASP-CAPRI assessments and by the proven ability of template-based methods to produce higher-quality models, provided templates are available. In prior assessments, ClusPro submissions consisted of models that were produced via free docking of pre-generated homology models. This method was successful in terms of the number of acceptable predictions across targets; however, analysis of results showed that purely template-based methods produced a substantially higher number of medium-quality models for targets for which there were good templates available. The addition of template-based modeling has expanded ClusPro's ability to produce higher accuracy predictions, primarily for homomeric but also for some heteromeric targets. Here we review the newest additions to the ClusPro web server and discuss examples of CASP-CAPRI targets that continue to drive further development. We also describe ongoing work not yet implemented in the server. This includes the development of methods to improve template-based models and the use of co-evolutionary information for data-assisted free docking.
© 2019 Wiley Periodicals, Inc. The World Health Organization retains copyright and all other rights in the manuscript of this article as submitted for publication.

Entities:  

Keywords:  homology modeling; method development; modeling of protein complexes; protein-protein interaction; template-based

Mesh:

Substances:

Year:  2019        PMID: 31444975     DOI: 10.1002/prot.25808

Source DB:  PubMed          Journal:  Proteins        ISSN: 0887-3585


  4 in total

1.  Application of docking methodologies to modeled proteins.

Authors:  Amar Singh; Taras Dauzhenka; Petras J Kundrotas; Michael J E Sternberg; Ilya A Vakser
Journal:  Proteins       Date:  2020-03-20

2.  Sampling and refinement protocols for template-based macrocycle docking: 2018 D3R Grand Challenge 4.

Authors:  Sergei Kotelnikov; Andrey Alekseenko; Cong Liu; Mikhail Ignatov; Dzmitry Padhorny; Emiliano Brini; Mark Lukin; Evangelos Coutsias; Ken A Dill; Dima Kozakov
Journal:  J Comput Aided Mol Des       Date:  2019-12-26       Impact factor: 3.686

3.  Scalable multiplex co-fractionation/mass spectrometry platform for accelerated protein interactome discovery.

Authors:  Pierre C Havugimana; Raghuveera Kumar Goel; Sadhna Phanse; Ahmed Youssef; Dzmitry Padhorny; Sergei Kotelnikov; Dima Kozakov; Andrew Emili
Journal:  Nat Commun       Date:  2022-07-13       Impact factor: 17.694

4.  ClusPro in rounds 38 to 45 of CAPRI: Toward combining template-based methods with free docking.

Authors:  Dzmitry Padhorny; Kathryn A Porter; Mikhail Ignatov; Andrey Alekseenko; Dmitri Beglov; Sergei Kotelnikov; Ryota Ashizawa; Israel Desta; Nawsad Alam; Zhuyezi Sun; Emiliano Brini; Ken Dill; Ora Schueler-Furman; Sandor Vajda; Dima Kozakov
Journal:  Proteins       Date:  2020-03-23
  4 in total

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