Open Access Open Access  Restricted Access Subscription or Fee Access

Significance and Opportunity of Cheminformatics in Chemistry

R Tyagi, S. Dauda


The history of chemoinformatics is studied in a decade-by-decade mode from the 1940s to the present-day. The emphasis is placed on four traditional research areas: chemical database systems, computer-assisted structure elucidation systems, computer-assisted synthesis design systems, and 3D structure builders. Considering the fact that computer technology has been one of the major driving forces of the development of chemoinformatics, each section will start from a brief description of the new advances in computer technology of each decade. The summary and future prospects are given in the last section.

Keywords: chemical database systems, chemical space, 3D, technology

Full Text:



F.K. Brown (1998). "Chapter 35. Chemoinformatics: What is it and How does it Impact Drug Discovery". Annual Reports in Med. Chem. Annual Reports in Medicinal Chemistry. 33: 375.

Brown, Frank (2005). "Editorial Opinion: Chemoinformatics – a ten year update". Current Opinion in Drug Discovery & Development. 8 (3): 296–302.

Cheminformatics or Chemoinformatics ?

Gasteiger J.(Editor), Engel T.(Editor): Chemoinformatics : A Textbook. John Wiley & Sons, 2004, ISBN 3-527-30681-1

A.R. Leach, V.J. Gillet: An Introduction to Chemoinformatics. Springer, 2003, ISBN 1-4020-1347-7

Alexandre Varnek and Igor Baskin (2011). "Chemoinformatics as a Theoretical Chemistry Discipline". Molecular Informatics. 30 (1): 20–32.

Barry A. Bunin (Author), Brian Siesel (Author), Guillermo Morales (Author), Jürgen Bajorath (Author): Chemoinformatics: Theory, Practice, & Products. Springer, 2006, ISBN 978-1402050008

Kutchukian, Peter; Lou, David; Shakhnovich, Eugene (2009). "FOG: Fragment Optimized Growth Algorithm for the de Novo Generation of Molecules occupying Druglike Chemical". Journal of Chemical Information and Modeling. 49 (7): 1630–1642.


  • There are currently no refbacks.