How well do the substrates KISS the enzyme? Molecular docking program selection for feruloyl esterases

Publication: Research - peer-reviewJournal article – Annual report year: 2012

View graph of relations

Molecular docking is the most commonly used technique in the modern drug discovery process where computational approaches involving docking algorithms are used to dock small molecules into macromolecular target structures. Over the recent years several evaluation studies have been reported by independent scientists comparing the performance of the docking programs by using default 'black box' protocols supplied by the software companies. Such studies have to be considered carefully as the docking programs can be tweaked towards optimum performance by selecting the parameters suitable for the target of interest. In this study we address the problem of selecting an appropriate docking and scoring function combination (88 docking algorithm-scoring functions) for substrate specificity predictions for feruloyl esterases, an industrially relevant enzyme family. We also propose the 'Key Interaction Score System' (KISS), a more biochemically meaningful measure for evaluation of docking programs based on pose prediction accuracy.
Original languageEnglish
JournalScientific Reports
Publication date2012
Volume2
ISSN2045-2322
DOIs
StatePublished
CitationsWeb of Science® Times Cited: 2

Keywords

  • MULTIDISCIPLINARY, PROTEIN-STRUCTURE PREDICTION, VIRTUAL SCREENING ACCURACY, SCORING FUNCTIONS, I-TASSER, POSE PREDICTION, DRUG DISCOVERY, TOOLS, ALGORITHMS, ENRICHMENT, RECEPTORS
Download as:
Download as PDF
Select render style:
APAAuthorCBEHarvardMLAStandardVancouverShortLong
PDF
Download as HTML
Select render style:
APAAuthorCBEHarvardMLAStandardVancouverShortLong
HTML
Download as Word
Select render style:
APAAuthorCBEHarvardMLAStandardVancouverShortLong
Word

ID: 7776105