PlumX Metrics
Embed PlumX Metrics

A database-centric virtual chemistry system

Journal of Chemical Information and Modeling, ISSN: 1549-960X, Vol: 46, Issue: 3, Page: 1034-1039
2006
  • 9
    Citations
  • 0
    Usage
  • 53
    Captures
  • 2
    Mentions
  • 0
    Social Media
Metric Options:   Counts1 Year3 Year

Metrics Details

Article Description

We describe an Oracle database application for general use within virtual chemistry. The application functions as a central hub and repository for chemical data with interfaces to external calculators. It deals with the general problems of merging data from disparate sources and with scheduling of computational tasks for parallel or sequential execution in a mixed environment. The central database is used for the storage of input, intermediary, and final data as well as for job control. A calculation job is split into distinct tasks, or units of work, which are put in a queue. Tasks are dequeued and handled by specialized calculators. These calculators are in-house or commercial programs for which adaptor modules for connection to the database must be written. Tasks are handled in a transactional fashion, so that uncompleted or failed tasks are left in the queue. This makes the system stable to many types of disturbances. Sorting, filtering, and merging operations are handled by the database itself. Usage is very general, but some specific examples are (1) as a back end for a chemical property calculator Web page, (2) in an automated quantitative structure-activity relationship system, and (3) in virtual screens. © 2006 American Chemical Society.

Bibliographic Details

Lind, Peter; Alm, Markus

American Chemical Society (ACS)

Chemistry; Chemical Engineering; Computer Science; Social Sciences

Provide Feedback

Have ideas for a new metric? Would you like to see something else here?Let us know