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Outcome of the First wwPDB/CCDC/D3R Ligand Validation Workshop

Adams, Paul D., Aertgeerts, Kathleen, Bauer, Cary, Bell, Jeffrey A., Berman, Helen M., Bhat, Talapady N., Blaney, Jeff M., Bolton, Evan, Bricogne, Gerard, Brown, David G., and others. (2016) Outcome of the First wwPDB/CCDC/D3R Ligand Validation Workshop. Structure, 24 (4). pp. 502-508. ISSN 0969-2126. E-ISSN 1878-4186. (doi:10.1016/j.str.2016.02.017) (Access to this publication is currently restricted. You may be able to access a copy if URLs are provided) (KAR id:60030)

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http://dx.doi.org/10.1016/j.str.2016.02.017

Abstract

Crystallographic studies of ligands bound to biological macromolecules (proteins and nucleic acids) represent

into the physical chemistry of complex formation between macromolecules and ligands. Of the

ligand. Ligand geometrical and stereochemical quality, the suitability of ligand models for in silico drug

the archive. We describe the proceedings and conclusions from the first Worldwide PDB/Cambridge Crystallographic

held at the Research Collaboratory for Structural Bioinformatics at Rutgers University on July 30–31, 2015.

software providers for crystallography and with experts in computational chemistry and data archiving to

studies of macromolecule-ligand complexes. What data concerning bound ligands should be archived

complexes be validated? What supplementary information should accompany publications of structural

response to each of these questions are provided, together with some details regarding implementation.

Important issues addressed but not resolved at the workshop are also enumerated.

Item Type: Article
DOI/Identification number: 10.1016/j.str.2016.02.017
Subjects: Q Science > QD Chemistry > QD431 Organic Chemistry- Biochemistry- Proteins, peptides, amino acids
Divisions: Faculties > Sciences > School of Biosciences
Faculties > Sciences > School of Biosciences > Protein Science Group
Depositing User: David Brown
Date Deposited: 23 Jan 2017 13:58 UTC
Last Modified: 29 May 2019 18:35 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/60030 (The current URI for this page, for reference purposes)
Brown, David G.: https://orcid.org/0000-0003-4605-4779
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