DARC 2.0: Improved Docking and Virtual Screening at Protein Interaction Sites
نویسندگان
چکیده
منابع مشابه
DARC 2.0: Improved Docking and Virtual Screening at Protein Interaction Sites
Over the past decade, protein-protein interactions have emerged as attractive but challenging targets for therapeutic intervention using small molecules. Due to the relatively flat surfaces that typify protein interaction sites, modern virtual screening tools developed for optimal performance against "traditional" protein targets perform less well when applied instead at protein interaction sit...
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BACKGROUND Virtual screening is used to distinguish potential leads from inactive compounds in a database of chemical samples. One method for accomplishing this is by docking compounds into the structure of a receptor binding site in order to rank-order compounds by the quality of the interactions they form with the receptor. It is generally established that docking can be reasonably successful...
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Protein recognition is one of the most challenging and intriguing problems in structural biology. Despite all the available structural, sequence and biophysical information about protein-protein complexes, the physico-chemical patterns, if any, that make a protein surface likely to be involved in protein-protein interactions, remain elusive. Here, we apply protein docking simulations and analys...
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Recent advances in high-throughput protein structure determination and in computational chemistry have refocused attention on virtual screening and fast automated docking methods. This review provides a brief introduction to the basic ideas and outlines computational tools currently used. We also provide several examples of where virtual screening has proved successful, highlighting the usefuln...
متن کاملBinding-sites Prediction Assisting Protein-protein Docking.
Most biological actions of proteins, including their ability to interact with one another, involve some specific parts of their three-dimensional structure, called binding sites. These have evolved for their ability to bind other molecules effectively and are often conserved in different proteins. Identifying protein-protein binding sites in a protein that is known to interact with other protei...
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ژورنال
عنوان ژورنال: PLOS ONE
سال: 2015
ISSN: 1932-6203
DOI: 10.1371/journal.pone.0131612