scholarly journals Using small-molecule crystal structure data to improve drug discovery

2018 ◽  
Vol 74 (a1) ◽  
pp. a4-a4
Author(s):  
Paul C. Sanschagrin
Keyword(s):  
Crystal Structure ◽  
Drug Discovery ◽  
Small Molecule ◽  
Structure Data ◽  
Crystal Structure Data

scholarly journals eCrystals: a route for open access to small molecule crystal structure data

2006 ◽  
Vol 62 (a1) ◽  
pp. s119-s119
Author(s):  
S. Coles ◽  
M. Hursthouse ◽  
J. Frey ◽  
A. Milsted ◽  
L. Carr ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Open Access ◽  
Small Molecule ◽  
Structure Data ◽  
Crystal Structure Data

The Cambridge Structural Database: a quarter of a million crystal structures and rising

2002 ◽  
Vol 58 (3) ◽  
pp. 380-388 ◽  
Author(s):  
Frank H. Allen
Keyword(s):  
Crystal Structure ◽  
Crystal Structures ◽  
Small Molecule ◽  
Structure Data ◽  
Crystal Structure Data ◽  
Structural Data ◽  
Cambridge Structural Database ◽  
Chemical Information ◽  
Structural Database ◽  
Statistical Survey

The Cambridge Structural Database (CSD) now contains data for more than a quarter of a million small-molecule crystal structures. The information content of the CSD, together with methods for data acquisition, processing and validation, are summarized, with particular emphasis on the chemical information added by CSD editors. Nearly 80% of new structural data arrives electronically, mostly in CIF format, and the CCDC acts as the official crystal structure data depository for 51 major journals. The CCDC now maintains both a CIF archive (more than 73000 CIFs dating from 1996), as well as the distributed binary CSD archive; the availability of data in both archives is discussed. A statistical survey of the CSD is also presented and projections concerning future accession rates indicate that the CSD will contain at least 500000 crystal structures by the year 2010.

scholarly journals The small molecule JIB-04 disrupts O2binding in the Fe-dependent histone demethylase KDM4A/JMJD2A

2017 ◽  
Vol 53 (13) ◽  
pp. 2174-2177 ◽  
Author(s):  
Barbara Cascella ◽  
Soon Goo Lee ◽  
Sukrit Singh ◽  
Joseph M. Jez ◽  
Liviu M. Mirica
Keyword(s):  
Crystal Structure ◽  
Molecular Modeling ◽  
Small Molecule ◽  
Structure Data ◽  
Crystal Structure Data ◽  
Specific Inhibitor ◽  
Histone Demethylase ◽  
X Ray ◽  
Histone Lysine ◽  
Histone Lysine Demethylases

The pyridine hydrazone JIB-04, a specific inhibitor of Fe- and α-ketoglutarate-dependent, O2-activating histone lysine demethylases, is found to block the binding of O2in KDM4A through an O2-consumption assay, X-ray crystal structure data, and molecular modeling.

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