Automatic clustering of docking poses in virtual screening process using self-organizing map
نویسندگان
چکیده
منابع مشابه
Automatic clustering of docking poses in virtual screening process using self-organizing map
MOTIVATION Scoring functions provided by the docking software are still a major limiting factor in virtual screening (VS) process to classify compounds. Score analysis of the docking is not able to find out all active compounds. This is due to a bad estimation of the ligand binding energies. Making the assumption that active compounds should have specific contacts with their target to display a...
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ژورنال
عنوان ژورنال: Bioinformatics
سال: 2009
ISSN: 1460-2059,1367-4803
DOI: 10.1093/bioinformatics/btp623