title: Flexible protein-ligand docking using the Fleksy protocol.
abstract: Considering protein plasticity is important in accurately predicting the three-dimensional geometry of protein-ligand complexes. Here, we present the first public release of our flexible docking tool Fleksy, which is able to consider both ligand and protein flexibility in the docking process. We describe the workflow and different features of the software and present its performance on two cross-docking benchmark datasets.
authors.affiliation: Department of Molecular Design and Informatics, MSD, Oss, The Netherlands.
authors.forename: Markus
authors.initials: M
authors.lastname: Wagener
authors.forename: Jacob de
authors.initials: Jd
authors.lastname: Vlieg
authors.forename: Sander B
authors.initials: SB
authors.lastname: Nabuurs
mesh_terms: D008024:Ligands; D062105:Molecular Docking Simulation / Q000379:methods*; D011506:Proteins / Q000737:chemistry*; D012984:Software
chemical_list: D008024:Ligands; D011506:Proteins