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CS 297 - Chemoinformatics

Few quotes from leading industrial and academic scientists in defining chemoinformatics:

The mixing of information resources to transform data into information, and information into knowledge, for the intended purpose of making better decisions faster in the arena of drug lead identification and optimization. - Frank K. Brown [1998] (cited in Russo [2000], page 4)

 . . the computer manipulation of two- or three-dimensional chemical structures and excludes textual information. This distinguishes the term from chemical information, largely a discipline of chemical librarians and does not include the development of computational methods. - Peter Willett, 2002 (cited in Russo [2001], page 4)

. . . the application of informatics to solve chemical problems . . . [and] chemoinformatics makes the point that you’re using one scientific discipline to understand another scientific discipline.
- Johann Gasteiger, 2002 (cited in Russo [2002], page 5)

Outline of Report

Part 1 (Download)
  • Introduction
  • Chemistry and Graph Theory
  • Molecular Structure Representations
  • Molecular Descriptors
  • Graph Applications in Chemoinformatics

Part 2 (Download)

  • Pharmacopore
  • Virtual Screening
  • Docking Problem
  • QSAR

References

  1. Leach, Andrew R., Gillet, V.J., (2003) An Introduction to Chemoinformatics, XV, 255p
  2. Gardiner, J. (2013) Graph Applications in Chemoinformatics and Structural Bioinformatics, In IMRA, Bioinformatics: Concepts, Methodologies, Tools and Applications, IGI Global,1126-1157
  3. Brown, N. 2009. Chemoinformatics—an introduction for computer scientists. ACM Comput. Surv. 41, 2, Article 8 (February 2009), 38 pages
  4. Faulon, J., Bender, A., (2010) Handbook of Chemoinformatics Algorithms, CRC Press, 435p
  5. Willett P., (2007) From chemical documentation to chemoinformatics: fifty years of chemical information science, Journal of Information Science, XX (X) 2007, pp. 1–24
  6. Gasteiger J., (2005) Chemoinformatics: a new field with a long tradition, Anal Bioanal Chem (2006) 384: 57–64
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Omeng Tawid - Smart Pinoy Investor,
Dec 11, 2014, 2:41 AM
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Omeng Tawid - Smart Pinoy Investor,
Dec 11, 2014, 2:41 AM
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