AceDRG: a stereochemical description generator for ligands

By F. Long, R. Nicholls, P. Emsley, Saulius Grazulis, Andrius Merkys, Antanas Vaitkus, G. Murshudov. Acta Crystallographica Section D: Structural Biology, 2017

315 citations recorded by the source corpus.

The program AceDRG generates accurate stereochemical descriptions, and one or more conformations, of a given ligand. The program also analyses entries and extracts local environment-dependent atom types, bonds and angles from the Crystallography Open Database.

Subfields: Computational Theory and Mathematics, Physical and Theoretical Chemistry, Spectroscopy

View Paper: https://www.semanticscholar.org/paper/8f91ed7e576732af7e576ca6153c3a24847de65f

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Computational Theory and Mathematics

1. Nigel W. Moriarty
2. Paul D. Adams
3. R. Nicholls
4. G. Murshudov

In Physical and Theoretical Chemistry

1. Paul D. Adams
2. Nigel W. Moriarty
3. G. Murshudov

In Spectroscopy

1. Paul D. Adams
2. R. Nicholls
3. Nigel W. Moriarty
4. G. Murshudov

Citations in the corpus

• Structure of the class D GPCR Ste2 dimer coupled to two G proteins (2020, unknown): “Restraints for N-acetylglucosamine (NAG) and CHS (monomer library ID Y01) were derived in eLBOW 51 and AceDRG 52 , respectively.”
• Current approaches for the fitting and refinement of atomic models into cryo-EM maps using CCP-EM (2018, background): “These include the generation and use of restraints describing constituent blocks of macromolecules (Long et al., 2017) and the transfer of local conformational information between homologous macromolecular structures (Nicholls et al., 2012; Kovalevskiy et al., 2018).”
• Iron–sulfur clusters have no right angles (2019, methodology): “At present, AceDRG (Long et al., 2017b) cannot generate restraints for any compound that contains metals.”