Automatic recognition of ligands in electron density by machine learning
Abstract
Motivation The correct identification of ligands in crystal structures of protein complexes is the cornerstone of structure-guided drug design. However, cognitive bias can sometimes mislead investigators into modeling fictitious compounds without solid support from the electron density maps. Ligand identification can be aided by automatic methods, but existing approaches are based on time-consuming iterative fitting. Results Here we report a new...
Paper Details
Title
Automatic recognition of ligands in electron density by machine learning
Published Date
Jul 17, 2018
Journal
Volume
35
Issue
3
Pages
452 - 461
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