C571 Chemical Information Technology Supplemental Readings

Updated: 28 August 2003

Introduction to Chemical Informatics

Leach, Andrew R.; Gillet, Valerie J. An Introduction to Chemoinformatics. Dordrecht; Boston; London: Kluwer, 2003.
RS418 .L435 2003 Chemistry Library Reserve

Gasteiger, Johann, ed. Handbook of Chemoinformatics. 4 v. Weinheim: Wiley-VCH, 2003.
Not yet published

Gasteiger, Johann; Engel, Johann, eds. Chemoinformatics: A Textbook. Weinheim: Wiley-VCH, 2003.
Not yet published

Jurs, Peter C. Computer software applications in chemistry. New York: Wiley, 1996.
QD39.3.E46 J873 1996 Chemistry Library

Smith, Chris. "Cheminformatics: Redefining the Crucible." The Scientist, April 15, 2002, 16(8), 40.
http://www.the-scientist.com/yr2002/apr/profile1_020415.html

Ihlenfeldt, Wolf-Dietrich. "Internet", In: Encyclopedia of Computational Chemistry, Schleyer, P. von R.; Allinger, N.L.; Clark, T.; Gasteiger, J.; Kollman, P.A.; Schaefer, H.F.; Shreiner, P.R. (Eds.). Wiley, Chichester, 2, 1398-1425. article
QD39.3.E46 E53 1998 Chemistry Library Reference

Wang, Linda. "Model Chemistry: Computer Visualization Software" Chemistry. November 2001, 15-20.
http://www.chemistry.org/Chemistry

Hayes, B. "Graph Theory in Practice." American Scientist Part I: 2000, 88(1), 9-13; Part II: 2000, 88(2), 104-109.
Life Sciences Library

Information retrieval and documentation in chemistry / Charles H. Davis and James E. Rush. Westport, Conn.: Greenwood Press <1974>.
Z699.5.C5 D262 Chemistry Library

Chemical Structure Representation and Searching

Structure Representation and Search

Barnard, J.M. (1998) "Structure Representation and Search", In: Encyclopedia of Computational Chemistry, Schleyer, P. von R.; Allinger, N.L.; Clark, T.; Gasteiger, J.; Kollman, P.A.; Schaefer, H.F.; Shreiner, P.R. (Eds.). Wiley, Chichester, 4, 2818-2826. article
QD39.3.E46 E53 1998 Chemistry Library Reference

Paris, C. Gregory. "Structure Databases," In: Encyclopedia of Computational Chemistry, Schleyer, P. von R.; Allinger, N.L.; Clark, T.; Gasteiger, J.; Kollman, P.A.; Schaefer, H.F.; Shreiner, P.R. (Eds.). Wiley, Chichester, 4, 2771-2785. article
QD39.3.E46 E53 1998 Chemistry Library Reference

Paris, C. Gregory. "Chemical Structure Handling by Computer," In: Annual Review of Information Science and Technology 1997, 32, 271-337.
Z699.A1 A37 v. 32 SLIS Library Reference

Paris, Greg. Bibliography: Chemical Information Retrieval and 3D Searching.
http://panizzi.shef.ac.uk/cisrg/links/grep/chemDB.4.html

The Beilstein system: strategies for effective searching / editor, Stephen R. Heller. Washington, D.C.: American Chemical Society, 1998.
QD257.7 .B394 1998 Chemistry Library

Online searching: a scientist's perspective: a guide for the chemical and life sciences / Damon D. Ridley. Chichester; New York: Wiley, c1996.
Z699.5.S3 R53 1996 Chemistry Library Reserve

Stereochemistry

Barnard, J.M.; Cook, A.P.F.; Rohde, B. (1990) "Sorting and searching of stereochemistry in substructure search systems", In: Bawden, D.; Mitchell, E. (Eds.) Chemical Information Systems Beyond the Structure Diagram. pp. 29-42. Chichester: Ellis Horwood, 1990.
QD471 .C487 1990 Chemistry Library

Ring Perception

Downs, G.M. (1993) "Rings - the importance of being perceived", In: Chemical Structures 2, Warr, W.A. (ed.), Springer-Verlag, Berlin, 1993, pp. 207-219.
QD471 .C5228 1993 Chemistry Library

Structure Depiction

Helson, H. (1999) Structure diagram generation. Reviews in Computational Chemistry 13, pp. 313-397 (Eds. K.B. Lipkowitz, D.B. Boyd) Wiley-VCH, New York.
QD39.3.E46 R48 1999 Chemistry Library

Nomenclature

Brecher, J. "Name = Struct: A Practical Approach to the Sorry State of Real-Life Chemical Nomenclature." J. Chem. Inf. Comput. Sci. 1999, 39, 943-950.
http://pubs.acs.org/journals/jcisd8/index.html

Rusch, Peter F. "Nomenclature Searching", In: Encyclopedia of Computational Chemistry, Schleyer, P. von R.; Allinger, N.L.; Clark, T.; Gasteiger, J.; Kollman, P.A.; Schaefer, H.F.; Shreiner, P.R. (Eds.). Wiley, Chichester, 3, 1876-1881. article
QD39.3.E46 E53 1998 Chemistry Library Reference

Chemical Information and Database Systems

General

Schwall, Kirk; Zielenbach, Kurt. "SciFinder: A new generation of research tool." Chemical Innovation 2000, 30(10), 45-50.
http://pubs.acs.org/subscribe/journals/ci/30/i10/html/10ziel.html

Ridley, Damon D. Information Retrieval: SciFinder and SciFinder Scholar. Chichester: John Wiley & Sons, 2002.
Z699.5.S3 R53 2002 Chemistry Library Reserve

Database systems in science and engineering / J.R. Rumble, Jr. and F.J. Smith. Bristol ; Philadelphia: A. Hilger, c1990.
QA76.9.D3 R86 1990 IUPUI University Library

Chemical Patent Databases

Berks, Andrew H.; Barnard, John M.; O'Hara, Michael P. "Markush Structure Searching in Patents", In: Encyclopedia of Computational Chemistry, Schleyer, P. von R.; Allinger, N.L.; Clark, T.; Gasteiger, J.; Kollman, P.A.; Schaefer, H.F.; Shreiner, P.R. (Eds.). Wiley, Chichester, 3, 1552-1559. article
QD39.3.E46 E53 1998 Chemistry Library

Commercial Search Systems

Wiggins, Gary D. "Overview of Databases/Data Sources," Chapter V, Part 1

Fisanick, W.; et al. "Chemical Abstracts Service Information System", In: Encyclopedia of Computational Chemistry, Schleyer, P. von R.; Allinger, N.L.; Clark, T.; Gasteiger, J.; Kollman, P.A.; Schaefer, H.F.; Shreiner, P.R. (Eds.). Wiley, Chichester, 1, 277-315. article
QD39.3.E46 E53 1998 Chemistry Library Reference

Barth, Andreas. "Online Databases in Chemistry", In: Encyclopedia of Computational Chemistry, Schleyer, P. von R.; Allinger, N.L.; Clark, T.; Gasteiger, J.; Kollman, P.A.; Schaefer, H.F.; Shreiner, P.R. (Eds.). Wiley, Chichester, 3, 1968-1980. article
QD39.3.E46 E53 1998 Chemistry Library Reference

Spectral Databases

Neudert, Reinhard. "Spectroscopic Databases", In: Encyclopedia of Computational Chemistry, Schleyer, P. von R.; Allinger, N.L.; Clark, T.; Gasteiger, J.; Kollman, P.A.; Schaefer, H.F.; Shreiner, P.R. (Eds.). Wiley, Chichester, 4, 2632-2646. article
QD39.3.E46 E53 1998 Chemistry Library Reference

Computer assisted analytical spectroscopy / edited by Steven D. Brown. Chichester; New York: Wiley, c1996.
QD95.5.D37 B76 1996 Chemistry Library

Munk, M.E. "Computer-based structure determination: then and now." J.Chem. Inf. Comput. Sci. 1998, 38(6), 997-1009.
http://pubs.acs.org/journals/jcisd8/index.html

Warr, Wendy A. "Computer-Assisted Structure Elucidation. Part 1: Library Search and Spectral Data Collections." Anal. Chem. 1993, 65(23), 1045-1050. http://pubs.acs.org/journals/ancham/index.html

Warr, Wendy A. "Computer-Assisted Structure Elucidation. Part 2: Indirect Database Approaches and Established Systems." Anal. Chem. 1993, 65(24), 1087-1095. http://pubs.acs.org/journals/ancham/index.html

Chemical structure systems: computational techniques for representation, searching, and processing of structural information / editors, Janet E. Ash, Wendy A. Warr, Peter Willett. New York: Ellis Horwood, 1991.
QD471.C522 1991 IUB Chemistry Library Reserve

Scandone, Marie; Kernan, Deborah. "Digital Archiving: Journey from Books to Analytical Informatics." Issues in Science and Technology Libraries, Summer 2003, (38)
http://www.istl.org/03-summer/article2.html

Crystallographic Databases

Allen, Frank H.; Hoy, Vanessa J. "Cambridge Structural Database," In: Encyclopedia of Computational Chemistry, Schleyer, P. von R.; Allinger, N.L.; Clark, T.; Gasteiger, J.; Kollman, P.A.; Schaefer, H.F.; Shreiner, P.R. (Eds.). Wiley, Chichester, 1, 155-166. article
QD39.3.E46 E53 1998 Chemistry Library Reference

Crystallographic databases: information content, software systems, scientific applications. Bonn: Data Commission of the International Union of Crystallography, 1987.
QD905.2 .C788 1987 Chemistry Library

Reaction Databases

Mavrovouniotis, Miles; Okino, S. "Chemical Reaction Systems: Model Reduction", In: Encyclopedia of Computational Chemistry, Schleyer, P. von R.; Allinger, N.L.; Clark, T.; Gasteiger, J.; Kollman, P.A.; Schaefer, H.F.; Shreiner, P.R. (Eds.). Wiley, Chichester, 1, 329-334. article
QD39.3.E46 E53 1998 Chemistry Library Reference

Hendrickson, James B.; Chen, Lingran. "Reaction Classification", In: Encyclopedia of Computational Chemistry, Schleyer, P. von R.; Allinger, N.L.; Clark, T.; Gasteiger, J.; Kollman, P.A.; Schaefer, H.F.; Shreiner, P.R. (Eds.). Wiley, Chichester, 4, 2381-2402. article
QD39.3.E46 E53 1998 Chemistry Library Reference

Zass, Engelbert. "Reaction Databases", In: Encyclopedia of Computational Chemistry, Schleyer, P. von R.; Allinger, N.L.; Clark, T.; Gasteiger, J.; Kollman, P.A.; Schaefer, H.F.; Shreiner, P.R. (Eds.). Wiley, Chichester, 4, 2402-2420. article
QD39.3.E46 E53 1998 Chemistry Library Reference

CAS Roles on STN User Guide [PDF File]
http://www.cas.org/ONLINE/UG/roles.pdf

Bioinformatics

Genomics and Its Impact on Science and Society: The Human Genome Project and Beyond.
http://www.ornl.gov/TechResources/Human_Genome/publicat/primer2001/index.html (abridged October 2001 version)

To Know Ourselves. The US Department of Energy and The Human Genome Project. July 1996. http://www.ornl.gov/hgmis/publicat/tko/index.html

Ezzell, Carol. "Proteins rule." Scientific American, 2002, (April), 41-47. http://www.sciam.com

Gibas, Cynthia Jeanne; Per Jambeck. Developing Bioinformatics Computer Skills. Sebastopol, Calif.: O'Reilly, 2001.
QH324.2 .G53 2001 Chemistry and Life Sciences Libraries Reserves; QH324.2 .G533 2001 IUPUI University Library

Baxevanis, Andreas D. "The Molecular Biology Database Collection: an online compilation of biological database resources." Nucleic Acids Research (NB: Published each year in the first issue of the journal)
http://nar.oupjournals.org/

Sussman, Joel L.; et al. "Protein Data Bank (PDB): A database of 3D Structural Information of Biological Macromolecules", In: Encyclopedia of Computational Chemistry, Schleyer, P. von R.; Allinger, N.L.; Clark, T.; Gasteiger, J.; Kollman, P.A.; Schaefer, H.F.; Shreiner, P.R. (Eds.). Wiley, Chichester, 3, 2160-2168. article
QD39.3.E46 E53 1998 Chemistry Library Reference

Bioinformatics Online
http://www3.oup.co.uk/bioinformatics/contents/

LIMS: Laboratory Information Management Systems

Paszko, Christine; Turner, Elizabeth. Laboratory Information Management Systems. 2nd ed. New York; Basel: Marcel Dekker, Inc., 2002.
T58.6.H57 2002 Chemistry Library

Neitzel, Volkmar K.W. "Laboratory Information Management Systems (LIMS)", In: Encyclopedia of Computational Chemistry, Schleyer, P. von R.; Allinger, N.L.; Clark, T.; Gasteiger, J.; Kollman, P.A.; Schaefer, H.F.; Shreiner, P.R. (Eds.). Wiley, Chichester, 2, 1465-1477. article
QD39.3.E46 E53 1998 Chemistry Library Reference

LIMS: implementation and management / Allen S. Nakagawa. Cambridge [England]: Royal Society of Chemistry, 1994.
Q183.A1 N35 1994 Chemistry Library

Electronic Laboratory Notebooks

Dessy, Raymond E. "Electronic Laboratory Notebooks", In: Encyclopedia of Computational Chemistry, Schleyer, P. von R.; Allinger, N.L.; Clark, T.; Gasteiger, J.; Kollman, P.A.; Schaefer, H.F.; Shreiner, P.R. (Eds.). Wiley, Chichester, 2, 860-871. article
QD39.3.E46 E53 1998 Chemistry Library Reference

Copyright 2002
Gary Wiggins