Inorganic Three‐dimensional Structure Databases

Bergerhoff, G.

doi:10.1002/0470845015.cda006

Cited by 2 publications

(3 citation statements)

References 91 publications

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“…To parse this string, we had therefore to disconnect it at each semicolon and check the content of this sub-string for the presence of a CODEN. This parsing procedure 25 ) worked for all 545 entries, yet 24 ) The assignment of CAS Registry Numbers to compounds in the Beilstein database was based on constitution, not configuration, since the two databases use different ways to represent stereochemistry. Thus, in many cases, several CAS Registry Numbers for diastereoisomers were assigned to a single compound record in the Beilstein database.…”

Section: One Of the Results Is Shown Inmentioning

confidence: 99%

“…3 from SciFinder Scholar; this data field is called −locator× (LC) in the STN Registry version). Beyond this important improvement, we strongly suggest that CAS −connects× compounds in all major crystal-structure databases, i.e., the Inorganic Crystal Structural Database [24] and the Protein Database [25], to their CAS Registry. The flagging of compounds in CAS Registry is to be complemented in the CA literature database by consistently assigning a role 22 ) termed −crystal-structure analysis× to the indexing of compounds.…”

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confidence: 91%

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In Search of Organic Zeolites – Does Modern Information Retrieval Inevitably Become a ‘Sieving-the-Desert' Exercise?

Zaß¹,

Plattner

Beck

et al. 2002

HCA

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Dedicated to Professor Dieter Seebach on the occasion of his 65th birthday Information retrieval for planning and executing research projects and for publishing results is considered a routine task that is usually neither mentioned explicitly in a scientific publication nor described in any detail. In the information searches for the preceding publication (−Building an Organic Zeolite from a Macrocyclic TADDOL Derivative or How to Teach an Old Dog New Tricks×), we were confronted with so many problems during retrieval of the desired information about related work that we decided to deviate from this tradition. We had to use the Cambridge Structural Database, the Chemical Abstracts structure and literature databases, and the Beilstein database to the full extent of their contents, indexing, and search facilities to retrieve the necessary information about −organic zeolites×. In the process, we found important limitations and deficiencies in any one of these databases, and we had to conceive search procedures that we considered rather unusual even after more than 20 years of experience in searching chemistry databases. The results and, particularly, the problems encountered underline the necessity for enhanced integration of individual compound and property databases and improved standardization as a prerequisite for this.

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Section: One Of the Results Is Shown Inmentioning

confidence: 99%

mentioning

confidence: 91%

In Search of Organic Zeolites – Does Modern Information Retrieval Inevitably Become a ‘Sieving-the-Desert' Exercise?

Zaß¹,

Plattner

Beck

et al. 2002

HCA

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“…111 Another example of a structure database is the National Cancer Institute (NCI) database. 140 Crystallographic structure databases, like the Inorganic Crystal Structure Database (ICSD), [141][142][143] Cambridge Structural Database (CSD), [120][121][122] provide "real" 3D structures from X-ray crystallographic structure analyses. Patent databases including special structures are called Markush databases e.g.…”

Section: Chemicalmentioning

confidence: 99%

Basic Overview of Chemoinformatics

Engel

2006

J. Chem. Inf. Model.

130

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There is no particular point in time that determines when chemoinformatics was founded or established. It slowly evolved from several, often quite humble beginnings. Scientists in various fields of chemistry struggled with the development of computer methods which allowed them to manage the enormous amount of chemical information and to find relationships between the structure and properties of a compound. During the 1960s some early developments appeared that led to a flurry of activities in the 1970s. This review provides a general overview of basic methods in the specific fields of chemoinformatics, from encoding chemical compounds, storing and searching data in databases, to generating and analyzing these data. In addition, the chief interconnecting points of chemoinformatics applications are highlighted including the contributions of Johann Gasteiger to this field.

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Inorganic Three‐dimensional Structure Databases

Cited by 2 publications

References 91 publications

In Search of Organic Zeolites – Does Modern Information Retrieval Inevitably Become a ‘Sieving-the-Desert' Exercise?

In Search of Organic Zeolites – Does Modern Information Retrieval Inevitably Become a ‘Sieving-the-Desert' Exercise?

Basic Overview of Chemoinformatics

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