Chemical Information Science Topics

1 post / 0 new
Bob Belford
Bob Belford's picture
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