Ontology highlight
ABSTRACT:
SUBMITTER: Kowiel M
PROVIDER: S-EPMC6361236 | biostudies-literature | 2019 Feb
REPOSITORIES: biostudies-literature
Kowiel Marcin M Brzezinski Dariusz D Porebski Przemyslaw J PJ Shabalin Ivan G IG Jaskolski Mariusz M Minor Wladek W
Bioinformatics (Oxford, England) 20190201 3
<h4>Motivation</h4>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.<h4>Results</h4>Here we report a new machine learning algorithm called C ...[more]