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    Analysis and Ranking of Protein-Protein Docking Models Using Inter-Residue Contacts and Inter-Molecular Contact Maps

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    molecules-20-12045.pdf
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    Type
    Article
    Authors
    Oliva, Romina cc
    Chermak, Edrisse cc
    Cavallo, Luigi cc
    KAUST Department
    KAUST Catalysis Center (KCC)
    Physical Sciences and Engineering (PSE) Division
    Date
    2015-07-01
    Permanent link to this record
    http://hdl.handle.net/10754/559102
    
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    Abstract
    In view of the increasing interest both in inhibitors of protein-protein interactions and in protein drugs themselves, analysis of the three-dimensional structure of protein-protein complexes is assuming greater relevance in drug design. In the many cases where an experimental structure is not available, protein-protein docking becomes the method of choice for predicting the arrangement of the complex. However, reliably scoring protein-protein docking poses is still an unsolved problem. As a consequence, the screening of many docking models is usually required in the analysis step, to possibly single out the correct ones. Here, making use of exemplary cases, we review our recently introduced methods for the analysis of protein complex structures and for the scoring of protein docking poses, based on the use of inter-residue contacts and their visualization in inter-molecular contact maps. We also show that the ensemble of tools we developed can be used in the context of rational drug design targeting protein-protein interactions.
    Citation
    Analysis and Ranking of Protein-Protein Docking Models Using Inter-Residue Contacts and Inter-Molecular Contact Maps 2015, 20 (7):12045 Molecules
    Publisher
    MDPI AG
    Journal
    Molecules
    ISSN
    1420-3049
    DOI
    10.3390/molecules200712045
    PubMed ID
    26140438
    Additional Links
    http://www.mdpi.com/1420-3049/20/7/12045/
    ae974a485f413a2113503eed53cd6c53
    10.3390/molecules200712045
    Scopus Count
    Collections
    Articles; Physical Sciences and Engineering (PSE) Division; KAUST Catalysis Center (KCC)

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