Journal
METHODS
Volume 59, Issue 3, Pages 372-381Publisher
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.ymeth.2012.12.004
Keywords
Hybrid methods; Restraints; Information-driven docking; HADDOCK; Computational structural biology
Funding
- Netherlands Organization for Scientific Research (NWO) (VICI grant) [700.56.442]
- European Community [21301]
- national GRID Initiative of Belgium
- national GRID Initiative of France
- national GRID Initiative of Italy
- national GRID Initiative of Germany
- national GRID Initiative of the Netherlands (via the Dutch BiG Grid project)
- national GRID Initiative of Spain
- national GRID Initiative of UK
- national GRID Initiative of South Africa
- national GRID Initiative of Taiwan
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High-resolution structural information is needed in order to unveil the underlying mechanistic of biomolecular function. Due to the technical limitations or the nature of the underlying complexes, acquiring atomic resolution information is difficult for many challenging systems, while, often, low-resolution biochemical or biophysical data can still be obtained. To make best use of all the available information and shed light on these challenging systems, integrative computational tools are required that can judiciously combine and accurately translate sparse experimental data into structural information. In this review we discuss the current state of integrative approaches, the challenges they are confronting and the advances made regarding those challenges. Recent developments are underpinned by noteworthy application examples taken from the literature. Within this context, we also position our data-driven docking approach, HADDOCK that can integrate a variety of information sources to drive the modeling of biomolecular complexes. Only a synergistic combination of experiment and modeling will allow us to tackle the challenges of adding the structural dimension to interactomes, shed atomic light onto molecular processes and understand the underlying mechanistic of biomolecular function. The current state of integrative approaches indicates that they are poised to take those challenges. (C) 2012 Elsevier Inc. All rights reserved.
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