Chemical Information Science Topics

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Robert Belford
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Chemical Information Science Topics

List and discussion of various tools associated with Chemical Information Science.  The objective is to identify topics that should be covered, and then create a forum for each of those. The topics of the additional forums can eventual evolve into lessons and TLOs.  I am assuming these will algin with other resources like http://www.xcitr.org/ and http://en.wikibooks.org/wiki/Information_Competencies_for_Chemistry_Undergraduates

 

Below is something Leah shared for a grad level seminar

 

1. Chemical Structure Drawing

·   Chemist/human readable

·   Machine readable

2.  Molecular Modeling

·   Standard property calculations

·   Spectral analysis

·   Energy minimization

3.  Searching & Retrieval - 1

·   Property Data

o  Reported

o  Reference

Searching & Retrieval - 2

·   Literature

o  Synthesis

o  Topic

4.  Literature / Scholarly

Communication – 1

·   Following

o  Journals

o  Indices

o  Internet

Literature / Scholarly Communication – 2

·   Contributing - Formal

o  Articles

o  Dissertation

o  Presentations

5.  Literature / Scholarly Communication – 3

·   Contributing - Public

o  Public outreach

o  Social

o  Micro-publishing

6.  Workflow Management – 1

·   Experimental

o  Procedures

o  Safety

o  Lab notebook

7.  Workflow Management – 2

·   Research Data

o  Collection

o  Calculations

o  File Formats

o  Archiving

8.  Workflow Management – 3

·   Communication

o  Citations

o  Manuscripts

o  Meetings

o  Ideas

9.  Cheminformatics

·   Computational manipulation of chemical information beyond local results; best practices for practicing chemists

10.  Chemical Linguistics

·   Philosophy of language

·   Chemical identifiers & representations

·   Natural language grammars

11.  Analytical Approaches

·   Ontologies (based on domain motifs)

·   Statistics (based on what is in the data set)

13.  Technologies

·   Markup

·   Machine learning

·   Evaluation

14.  Applications

·   Property prediction

·   Structure-Activity Relationships (SAR)

·   Other data mining