Clark, Kirk (2016) Outcome of the first wwPDB/CCDC/D3R Ligand Validation Workshop. Structure, 24 (4). pp. 502-508. ISSN 09692126

Abstract

Crystallographic studies of ligands bound to biological macromolecules (proteins
and nucleic acids) represent an important source of information concerning
drug-target interactions, providing atomic level insights into the physical
chemistry of complex formation between macromolecules and ligands. We
describe herein the proceedings and conclusions from the first Worldwide Protein
Data Bank/Cambridge Crystallographic Data Centre/Drug Design Data Resource
(wwPDB/CCDC/D3R) Ligand Validation Workshop held at the Research
Collaboratory for Structural Bioinformatics at Rutgers University on July 30-31,
2015. At the workshop, experts in protein crystallography from academe and
industry met with non-profit and for-profit software providers for
crystallography and with experts in computational chemistry and data archiving
to discuss and make recommendations on best practices, as framed by a series
of questions central to structural studies of macromolecule-ligand complexes.
What data concerning bound ligands should be archived in the Protein Data
Bank? How should the ligands be best represented? How should structural
models of macromolecule-ligand complexes be validated? What supplementary
information should accompany publications of structural studies of biological
macromolecules?

Item Type:	Article
Date Deposited:	25 Apr 2016 23:45
Last Modified:	04 Jul 2016 23:45
URI:	https://oak.novartis.com/id/eprint/27721