ISSN: 0090-3973
Page Count: 4

Computerized Chemical Structural Information (CSI) and Associated Data: A Study of Computerized CSI Pathways Used by Synthesis Chemists, and Recommendations for Guidelines

Gragg, CE
Compound Registration and Data Services, Glaxo Wellcome,NC,

(Received 15 February 1996; accepted 18 July 1996)

Abstract

Synthetic chemists are confronted with an array of computerized chemical structure drawing packages, chemical database packages, and chemical spreadsheets for organizing data. Software that is task-oriented has become available. Integration of two or more tasks in one software package is possible. For example, it is possible to draw a chemical structure suitable for inclusion in a printed document, and also use the same structure as an on-line search query. Pathways that are followed by synthetic chemists include the

• decision to make a chemical,

• submission of queries to chemical databases,

• selection of preparative methods,

• procurement of the starting materials,

• preparation of the sample itself,

• disposal of waste products,

• collection of data to support chemical structure assignment,

• registration of information about chemical samples into personal and shared databases,

• submission of samples of the chemical for appropriate testing,

• preparation of reports,

• submission of manuscripts to journals, and

• publication of chemical structural information and data associated with it in the primary literature.

These pathways will be discussed, with examples of software that may be suitable for each task. Guidelines will be recommended.

Keywords:
chemical structural information, CSI, chemical synthesis, chemical software

Paper ID: JTE11347J
DOI: 10.1520/JTE11347J
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