Show simple item record

dc.contributor.authorYuriev, E.
dc.contributor.authorHolien, J.
dc.contributor.authorRamsland, Paul
dc.date.accessioned2017-01-30T11:57:45Z
dc.date.available2017-01-30T11:57:45Z
dc.date.created2015-10-29T04:09:36Z
dc.date.issued2015
dc.identifier.citationYuriev, E. and Holien, J. and Ramsland, P. 2015. Improvements, trends, and new ideas in molecular docking: 2012-2013 in review. Journal of Molecular Recognition. 28 (10): pp. 581-604.
dc.identifier.urihttp://hdl.handle.net/20.500.11937/16780
dc.identifier.doi10.1002/jmr.2471
dc.description.abstract

Molecular docking is a computational method for predicting the placement of ligands in the binding sites of their receptor(s). In this review, we discuss the methodological developments that occurred in the docking field in 2012 and 2013, with a particular focus on the more difficult aspects of this computational discipline. The main challenges and therefore focal points for developments in docking, covered in this review, are receptor flexibility, solvation, scoring, and virtual screening. We specifically deal with such aspects of molecular docking and its applications as selection criteria for constructing receptor ensembles, target dependence of scoring functions, integration of higher-level theory into scoring, implicit and explicit handling of solvation in the binding process, and comparison and evaluation of docking and scoring methods.

dc.publisherJohn Wiley and Sons Ltd
dc.titleImprovements, trends, and new ideas in molecular docking: 2012-2013 in review
dc.typeJournal Article
dcterms.source.volume28
dcterms.source.number10
dcterms.source.startPage581
dcterms.source.endPage604
dcterms.source.issn0952-3499
dcterms.source.titleJournal of Molecular Recognition
curtin.departmentSchool of Biomedical Sciences
curtin.accessStatusFulltext not available


Files in this item

FilesSizeFormatView

There are no files associated with this item.

This item appears in the following Collection(s)

Show simple item record