To insert individual citation into a bibliography in a word-processor,
select your preferred citation style below and drag-and-drop it into the document.
J. Med. Chem. In Journal of Medicinal Chemistry, Vol. 55, No. 14. (20 June 2012), pp. 6582-6594, doi:10.1021/jm300687e Key: citeulike:10861369
Formatted Citation
Show HTML
Likes
(beta)
This copy of the article hasn't been liked by anyone yet.
A key metric to assess molecular docking remains ligand enrichment against challenging decoys. Whereas the directory of useful decoys (DUD) has been widely used, clear areas for optimization have emerged. Here we describe an improved benchmarking set that includes more diverse targets such as GPCRs and ion channels, totaling 102 proteins with 22886 clustered ligands drawn from ChEMBL, each with 50 property-matched decoys drawn from ZINC. To ensure chemotype diversity, we cluster each target?s ligands by their Bemis?Murcko atomic frameworks. We add net charge to the matched physicochemical properties and include only the most dissimilar decoys, by topology, from the ligands. An online automated tool ( http://decoys.docking.org ) generates these improved matched decoys for user-supplied ligands. We test this data set by docking all 102 targets, using the results to improve the balance between ligand desolvation and electrostatics in DOCK 3.6. The complete DUD-E benchmarking set is freely available at http://dude.docking.org .
CiteULike organises scholarly (or academic) papers or literature and provides bibliographic
(which means it makes bibliographies) for universities and higher education establishments.
It helps undergraduates and postgraduates. People studying for PhDs or in postdoctoral (postdoc) positions.
The service is similar in scope to EndNote or RefWorks or any other reference manager
like BibTeX, but it is a social bookmarking service for scientists and humanities researchers.
There are no reviews yet
Find related articles from these CiteULike users
