Dauter electronic Ligand Builder and Optimization Workbench ( eLBOW ) : a tool for ligand coordinate and restraint generation
By Nigel W. Moriarty, R. Grosse-Kunstleve, Paul D. Adams. 2010
How researchers see this paper
The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.
- Pavel V. Afonine
- Paul D. Adams
- D. Liebschner
- T. C. Terwilliger
- G. Bunkoczi
- Randy J. Read
- Nigel W. Moriarty
- T. Croll
Citations in the corpus
- Macromolecular structure determination using X-rays, neutrons and electrons: recent developments in Phenix (2019, methodology): “Phenix has several tools for generating and handling ligand restraints. eLBOW (phenix.elbow) automatically generates geometry restraints for novel ligands or improves restraints for standard ligands (Moriarty et al., 2009).”
- Towards automated crystallographic structure refinement with phenix.refine (2012, methodology): “This file can be obtained by running phenix.elbow (Moriarty et al., 2009) or phenix.ready_set, which is more comprehensive and automated.”
- JLigand: a graphical tool for the CCP4 template-restraint library (2012, methodology): “While the restraint library was originally developed for REFMAC, the principles of organization and format of the library were subsquently adapted for use in PHENIX (Moriarty et al., 2009) and BUSTER (Bricogne et al., 2011).”
- Ligand placement based on prior structures: the guided ligand-replacement method (2013, methodology): “The first issue, ligand parameterization, has largely been addressed by current tools such as eLBOW/REEL (Moriarty et al., 2009), PRODRG (Schüttelkopf & van Aalten, 2004), grade (Smart et al., 2011) and JLigand (Lebedev et al., 2012).”
- An editor for the generation and customization of geometry restraints (2017, methodology): “Within the PHENIX package (Adams et al., 2010, 2011), chemical restraint generation is performed using the electronic Ligand Builder and Optimization Workbench (Moriarty et al., 2009).”
- Computational design of environmental sensors for the potent opioid fentanyl (2017, methodology): “elbow (Moriarty et al., 2009) from the SMILES string using the eLBOW AM1 geometry optimization option.”